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767340-03-4

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Basic Information
CAS No.: 767340-03-4
Name: (2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine
Article Data: 17
Molecular Structure:
Molecular Structure of 767340-03-4 ((2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine)
Formula: C16H13F6N5O
Molecular Weight: 405.303
Synonyms: 1,2,4-Triazolo[4,3-a]pyrazine,7-[(2Z)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)-2-butenyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-(9CI);(2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine;(2Z)-3-Amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-2-buten-1-one;
EINECS: 616-378-0
Density: 1.6 g/cm3
Melting Point: 178-180°C
Boiling Point: 555.1 °C at 760 mmHg
Flash Point: 289.5 °C
PSA: 77.04000
LogP: 2.77990
Related products
Synthetic route
764667-65-4

1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione

767340-03-4

(Z)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one

Conditions
ConditionsYield
With ammonium hydroxide; ammonium acetate In methanol at 58℃; for 0.5h;92%
With ammonium acetate In methanol at 40 - 45℃; Large scale reaction;82%
With ammonia In methanol at 25 - 65℃;79.8%
763105-70-0

2,2,2-trifluoro-N’-[(2Z)-piperazin-2-ylidene]acetohydrazide

767340-03-4

(Z)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: hydrogenchloride / methanol; water / 0.75 h / 55 °C
2.1: ISOPROPYLAMIDE / 40 - 70 °C
2.2: 20 - 45 °C
3.1: ammonium acetate; ammonia / methanol; water / 2 h / 30 °C / Heating / reflux
View Scheme
Multi-step reaction with 3 steps
1.1: hydrogenchloride / methanol; water / 0.75 h / 55 °C
2.1: N,N-dimethyl acetamide / 1 h / 40 - 70 °C
2.2: 3 - 5 h / 20 - 45 °C
3.1: ammonium acetate; ammonia / methanol; water / 2 h / 30 °C / Heating / reflux
View Scheme
Multi-step reaction with 3 steps
1.1: hydrogenchloride / methanol; water / 0.75 h / 55 °C
2.1: ISOPROPYLAMIDE / 70 °C
2.2: 3 - 5 h / 20 - 30 °C
3.1: ammonium acetate; ammonia / methanol; water / 2 h / Heating / reflux
View Scheme
209995-38-0

(2,4,5-trifluorophenyl)acetic acid

767340-03-4

(Z)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: dmap; pivaloyl chloride; N-ethyl-N,N-diisopropylamine / ISOPROPYLAMIDE / 2 - 3 h / 0 - 40 °C
2.1: ISOPROPYLAMIDE / 40 - 70 °C
2.2: 20 - 45 °C
3.1: ammonium acetate; ammonia / methanol; water / 2 h / 30 °C / Heating / reflux
View Scheme
Multi-step reaction with 3 steps
1.1: dmap; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 20 - 40 °C
1.2: 2 - 3 h / 0 - 5 °C
2.1: N,N-dimethyl acetamide / 1 h / 40 - 70 °C
2.2: 3 - 5 h / 20 - 45 °C
3.1: ammonium acetate; ammonia / methanol; water / 2 h / 30 °C / Heating / reflux
View Scheme
Multi-step reaction with 3 steps
1.1: dmap; pivaloyl chloride; N-ethyl-N,N-diisopropylamine / ISOPROPYLAMIDE / 2 - 3 h / 5 °C
2.1: ISOPROPYLAMIDE / 70 °C
2.2: 3 - 5 h / 20 - 30 °C
3.1: ammonium acetate; ammonia / methanol; water / 2 h / Heating / reflux
View Scheme
Multi-step reaction with 3 steps
1: dmap; N-ethyl-N,N-diisopropylamine; pivaloyl chloride / N,N-dimethyl acetamide / 3 h / 5 - 40 °C / Inert atmosphere
2: N,N-dimethyl acetamide / 6 h / 70 °C
3: ammonium acetate; ammonium hydroxide / water; methanol / 2 h / 30 °C / Reflux
View Scheme
Multi-step reaction with 3 steps
1: 1,1'-carbonyldiimidazole / tetrahydrofuran / 5 h / 50 °C
2: N-ethyl-N,N-diisopropylamine / Isopropyl acetate / 5 h / 75 - 80 °C
3: ammonium acetate; ammonium hydroxide / methanol / 0.5 h / 58 °C
View Scheme
764667-64-3

5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

767340-03-4

(Z)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: ISOPROPYLAMIDE / 40 - 70 °C
1.2: 20 - 45 °C
2.1: ammonium acetate; ammonia / methanol; water / 2 h / 30 °C / Heating / reflux
View Scheme
Multi-step reaction with 2 steps
1.1: ISOPROPYLAMIDE / 70 °C
1.2: 3 - 5 h / 20 - 30 °C
2.1: ammonium acetate; ammonia / methanol; water / 2 h / Heating / reflux
View Scheme
Multi-step reaction with 2 steps
1: N,N-dimethyl acetamide / 6 h / 70 °C
2: ammonium acetate; ammonium hydroxide / water; methanol / 2 h / 30 °C / Reflux
View Scheme
Multi-step reaction with 2 steps
1: N-ethyl-N,N-diisopropylamine / Isopropyl acetate / 5 h / 75 - 80 °C
2: ammonium acetate; ammonium hydroxide / methanol / 0.5 h / 58 °C
View Scheme
762240-92-6

3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride

767340-03-4

(Z)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: ISOPROPYLAMIDE / 40 - 70 °C
1.2: 20 - 45 °C
2.1: ammonium acetate; ammonia / methanol; water / 2 h / 30 °C / Heating / reflux
View Scheme
Multi-step reaction with 2 steps
1.1: N,N-dimethyl acetamide / 1 h / 40 - 70 °C
1.2: 3 - 5 h / 20 - 45 °C
2.1: ammonium acetate; ammonia / methanol; water / 2 h / 30 °C / Heating / reflux
View Scheme
Multi-step reaction with 2 steps
1.1: ISOPROPYLAMIDE / 70 °C
1.2: 3 - 5 h / 20 - 30 °C
2.1: ammonium acetate; ammonia / methanol; water / 2 h / Heating / reflux
View Scheme

C15H13F3O4

767340-03-4

(Z)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: N,N-dimethyl acetamide / 1 h / 40 - 70 °C
1.2: 3 - 5 h / 20 - 45 °C
2.1: ammonium acetate; ammonia / methanol; water / 2 h / 30 °C / Heating / reflux
View Scheme

2-oxo-2-(2,4,5-trifluorophenyl)acetamide

767340-03-4

(Z)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: hydrogenchloride / water / 5 h / 70 °C / Inert atmosphere
2: phosphonic Acid; iodine; methanesulfonic acid / 24 h / 110 °C
3: dmap; N-ethyl-N,N-diisopropylamine; pivaloyl chloride / N,N-dimethyl acetamide / 3 h / 5 - 40 °C / Inert atmosphere
4: N,N-dimethyl acetamide / 6 h / 70 °C
5: ammonium acetate; ammonium hydroxide / water; methanol / 2 h / 30 °C / Reflux
View Scheme

(2,4,5-trifluorophenyl)oxoacetic acid

767340-03-4

(Z)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: phosphonic Acid; iodine; methanesulfonic acid / 24 h / 110 °C
2: dmap; N-ethyl-N,N-diisopropylamine; pivaloyl chloride / N,N-dimethyl acetamide / 3 h / 5 - 40 °C / Inert atmosphere
3: N,N-dimethyl acetamide / 6 h / 70 °C
4: ammonium acetate; ammonium hydroxide / water; methanol / 2 h / 30 °C / Reflux
View Scheme
86393-34-2

2,4-dichloro-5-fluorobenzoyl chloride

767340-03-4

(Z)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one

Conditions
ConditionsYield
Multi-step reaction with 9 steps
1: potassium fluoride; tetraphenylphosphonium bromide; 18-crown-6 ether / 1,2-dichloro-benzene / 15 h / 120 - 130 °C / Inert atmosphere
2: 1,2-dichloro-benzene / 140 °C
3: potassium fluoride / 1,2-dichloro-benzene / 7 h / 110 °C / Inert atmosphere
4: sulfuric acid; sodium chloride / water / 8 h / 20 °C / Inert atmosphere
5: hydrogenchloride / water / 5 h / 70 °C / Inert atmosphere
6: phosphonic Acid; iodine; methanesulfonic acid / 24 h / 110 °C
7: dmap; N-ethyl-N,N-diisopropylamine; pivaloyl chloride / N,N-dimethyl acetamide / 3 h / 5 - 40 °C / Inert atmosphere
8: N,N-dimethyl acetamide / 6 h / 70 °C
9: ammonium acetate; ammonium hydroxide / water; methanol / 2 h / 30 °C / Reflux
View Scheme

2-chloro-4,5-difluorobenzoyl fluoride

767340-03-4

(Z)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one

Conditions
ConditionsYield
Multi-step reaction with 8 steps
1: 1,2-dichloro-benzene / 140 °C
2: potassium fluoride / 1,2-dichloro-benzene / 7 h / 110 °C / Inert atmosphere
3: sulfuric acid; sodium chloride / water / 8 h / 20 °C / Inert atmosphere
4: hydrogenchloride / water / 5 h / 70 °C / Inert atmosphere
5: phosphonic Acid; iodine; methanesulfonic acid / 24 h / 110 °C
6: dmap; N-ethyl-N,N-diisopropylamine; pivaloyl chloride / N,N-dimethyl acetamide / 3 h / 5 - 40 °C / Inert atmosphere
7: N,N-dimethyl acetamide / 6 h / 70 °C
8: ammonium acetate; ammonium hydroxide / water; methanol / 2 h / 30 °C / Reflux
View Scheme
Raw Materials
764667-65-4
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Specification

The CAS register number of (2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine is 767340-03-4. It also can be called as 2-Buten-1-one,3-amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-,(2Z)- and the systematic name about this chemical is (Z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one. The molecular formula about this chemical is C16H13F6N5O and the molecular weight is 405.30. It belongs to the following product categories, such as All Inhibitors; Heterocycles; Inhibitors; Intermediates; Intermediates & Fine Chemicals; Pharmaceuticals; Pyrazine and so on.

Physical properties about (2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine are: (1)ACD/LogP: 1.29; (2)ACD/LogD (pH 5.5): 1.27; (3)ACD/LogD (pH 7.4): 1.29; (4)#H bond acceptors: 6; (5)#H bond donors: 2; (6)#Freely Rotating Bonds: 4; (7)Polar Surface Area: 77.04Å2; (8)Index of Refraction: 1.59; (9)Molar Refractivity: 85.17 cm3; (10)Molar Volume: 252.3 cm3; (11)Polarizability: 33.76x10-24cm3; (12)Surface Tension: 42.4 dyne/cm; (13)Enthalpy of Vaporization: 83.63 kJ/mol; (14)Boiling Point: 555.1 °C at 760 mmHg; (15)Vapour Pressure: 2.32E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1c(c(cc(c1F)F)F)CC(=CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N
(2)InChI: InChI=1/C16H13F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4-6H,1-3,7,23H2/b9-5-
(3)InChIKey: RLSFDUAUKXKPCZ-UITAMQMPBR
(4)Std. InChI: InChI=1S/C16H13F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4-6H,1-3,7,23H2/b9-5-
(5)Std. InChIKey: RLSFDUAUKXKPCZ-UITAMQMPSA-N