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(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)butan-2-one
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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)butan-2-one

 EINECS 619-997-4
CAS No. 764667-65-4 Density 1.607 g/cm3
PSA 68.09000 LogP 2.19620
Solubility N/A Melting Point 82-84°C
Formula C16H12F6N4O2 Boiling Point 513.902 °C at 760 mmHg
Molecular Weight 406.287 Flash Point 264.598 °C
Transport Information N/A Appearance brown oil
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 764667-65-4 ((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)butan-2-one) Hazard Symbols N/A
Synonyms

1,2,4-Triazolo[4,3-a]pyrazine,7-[1,3-dioxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-(9CI);4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one;7-[1,3-Dioxo-4-(2,4,5-trifluorophenyl)butyl]-3-trifluoromethyl-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine;

Article Data 33

(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)butan-2-one Synthetic route

764667-64-3

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

762240-92-6

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

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

Conditions
ConditionsYield
With 4-methyl-morpholine In ethyl acetate for 6h; Reflux;98.1%
With N-ethyl-N,N-diisopropylamine In Isopropyl acetate at 85℃; for 4h;93.3%
With N-ethyl-N,N-diisopropylamine In Isopropyl acetate at 85℃; for 3.5h;92%
486460-21-3

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

764667-64-3

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

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

Conditions
ConditionsYield
In N,N-dimethyl acetamide at 41.1℃; Kinetics; Further Variations:; Temperatures;91%
1256815-03-8

4-(2,4,5-trifluorophenyl)-3-oxobutanoic acid

486460-21-3

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

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

Conditions
ConditionsYield
Stage #1: 4-(2,4,5-trifluorophenyl)-3-oxobutanoic acid With oxalyl dichloride In dichloromethane at 10 - 35℃;
Stage #2: 3-trifluoromethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine With triethylamine In dichloromethane at 0 - 15℃;		91%
2033-24-1

cycl-isopropylidene malonate

209995-38-0

(2,4,5-trifluorophenyl)acetic acid

762240-92-6

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

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

Conditions
ConditionsYield
Stage #1: cycl-isopropylidene malonate; (2,4,5-trifluorophenyl)acetic acid With dmap; pivaloyl chloride; N-ethyl-N,N-diisopropylamine In acetonitrile at 45 - 55℃; Large scale reaction;
Stage #2: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride With trifluoroacetic acid In acetonitrile at 50 - 55℃; for 6h; Large scale reaction;		90%
Stage #1: cycl-isopropylidene malonate; (2,4,5-trifluorophenyl)acetic acid With dmap; pivaloyl chloride; N-ethyl-N,N-diisopropylamine In N,N-dimethyl acetamide at 20 - 50℃; for 2 - 3h;
Stage #2: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride In N,N-dimethyl acetamide at 40 - 70℃;
Stage #3: With sodium hydrogencarbonate In N,N-dimethyl acetamide; water at 20 - 45℃;		89%
Stage #1: cycl-isopropylidene malonate; (2,4,5-trifluorophenyl)acetic acid With dmap; pivaloyl chloride; N-ethyl-N,N-diisopropylamine In acetonitrile at 20 - 50℃; for 2 - 3h;
Stage #2: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride With trifluoroacetic acid In acetonitrile at 40 - 55℃; for 6h;
Stage #1: cycl-isopropylidene malonate; (2,4,5-trifluorophenyl)acetic acid With dmap; pivaloyl chloride; N-ethyl-N,N-diisopropylamine In ISOPROPYLAMIDE at 0 - 40℃; for 2 - 3h;
Stage #2: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride In ISOPROPYLAMIDE at 40 - 70℃;
Stage #1: cycl-isopropylidene malonate; (2,4,5-trifluorophenyl)acetic acid With dmap; N-ethyl-N,N-diisopropylamine In acetonitrile at 50℃;
Stage #2: With pivaloyl chloride In acetonitrile at 50℃; for 3.75h;
Stage #3: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride With trifluoroacetic acid In acetonitrile at 55℃; for 6h;

4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one sodium salt

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

Conditions
ConditionsYield
With hydrogenchloride In water; ethyl acetate at 25 - 30℃;90%
With hydrogenchloride In water; ethyl acetate at 25 - 30℃; for 0.5h;90%

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

157911-56-3

2,4,5-trifluorobenzyl bromide

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

Conditions
ConditionsYield
Stage #1: 2,4,5-trifluorobenzyl bromide With magnesium In tetrahydrofuran at 35 - 45℃; for 2.16667h;
Stage #2: 3-oxo-3-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]propanenitrile In tetrahydrofuran; toluene at 0 - 5℃; for 4h; Temperature;		89.5%
209995-38-0

(2,4,5-trifluorophenyl)acetic acid

762240-92-6

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

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

Conditions
ConditionsYield
Stage #1: (2,4,5-trifluorophenyl)acetic acid With cycl-isopropylidene malonate; N-ethyl-N,N-diisopropylamine; dmap In ISOPROPYLAMIDE at 20 - 40℃;
Stage #2: With pivaloyl chloride In ISOPROPYLAMIDE at 0 - 5℃; for 1 - 3h;
Stage #3: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride In ISOPROPYLAMIDE at 40 - 70℃;		89%
Stage #1: cycl-isopropylidene malonate; (2,4,5-trifluorophenyl)acetic acid With dmap; pivaloyl chloride; N-ethyl-N,N-diisopropylamine In N,N-dimethyl acetamide at 0 - 40℃; for 2 - 3h;
Stage #2: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride In N,N-dimethyl acetamide at 40 - 70℃; for 1h;
2033-24-1

cycl-isopropylidene malonate

486460-21-3

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

209995-38-0

(2,4,5-trifluorophenyl)acetic acid

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

Conditions
ConditionsYield
Stage #1: cycl-isopropylidene malonate; (2,4,5-trifluorophenyl)acetic acid With dmap; pivaloyl chloride; N-ethyl-N,N-diisopropylamine In N,N-dimethyl acetamide at 50 - 55℃;
Stage #2: 3-trifluoromethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine With trifluoroacetic acid In N,N-dimethyl acetamide at 55℃; for 6h;		84%
1151240-88-8

3-oxo-4-(2,4,5-trifluorophenyl)-butyric acid ethyl ester

486460-21-3

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

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

Conditions
ConditionsYield
With potassium tert-butylate In tetrahydrofuran at 20℃; for 1h; Reagent/catalyst; Solvent; Temperature;82%
2033-24-1

cycl-isopropylidene malonate

2-(2,3,4-trifluorophenyl)acetic acid

762240-92-6

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

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

Conditions
ConditionsYield
Stage #1: 2-(2,3,4-trifluorophenyl)acetic acid With 1,1'-carbonyldiimidazole In Isopropyl acetate at 45℃; for 0.166667h;
Stage #2: cycl-isopropylidene malonate In Isopropyl acetate at 20 - 40℃; for 25.5h;
Stage #3: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride In Isopropyl acetate at 90℃; for 12h;		71%
Stage #1: 2-(2,3,4-trifluorophenyl)acetic acid With 1,1'-carbonyldiimidazole In ISOPROPYLAMIDE at 45℃; for 0.166667h;
Stage #2: cycl-isopropylidene malonate In ISOPROPYLAMIDE at 20 - 50℃; for 25h;
Stage #3: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride In ISOPROPYLAMIDE at 90℃; for 12h;		69%

(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)butan-2-one Production

 1.607 g/cm3

(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)butan-2-one Specification

The (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)butan-2-one with the cas number 764667-65-4. It is also called (1)1,3-butanedione, 1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)- ; (2)1,3-butanedione, 1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)- ; (3)(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)butan-2-one 

 Properties 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)butan-2-one:(1)ACD/LogP: 2.42 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 1 ; (4)ACD/LogD (pH 7.4): 1 ; (5)ACD/BCF (pH 5.5): 8 ; (6)ACD/BCF (pH 7.4): 8 ; (7)ACD/KOC (pH 5.5): 149 ; (8)ACD/KOC (pH 7.4): 149 ; (9)#H bond acceptors: 6 ; (10)#H bond donors: 0 ; (11)#Freely Rotating Bonds: 4 ; (12)Polar Surface Area: 68.09 Å2 ; (13)Index of Refraction: 1.58 ; (14)Molar Refractivity: 84.117 cm3 ; (15)Molar Volume: 252.865 cm3 ; (16)Polarizability: 33.347 ×10-24cm3 ; (17)Surface Tension: 41.752 dyne/cm ; (18)Density: 1.607 g/cm3 ; (19)Flash Point: 264.598 °C ; (20)Enthalpy of Vaporization: 78.542 kJ/mol ; (21)Boiling Point: 513.902 °C at 760 mmHg ; (22)Vapour Pressure: 0 mmHg at 25°C

You can still convert the following datas into molecular structure :
1. SMILES: Fc1cc(c(F)cc1F)CC(=O)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F
2. InChI: InChI=1/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2

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