CAS No.74853-07-9,2,4-dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	74853-07-9
Name:	2,4-dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-one
Article Data:	8

Formula:	C₁₉H₂₁N₅O₂
Molecular Weight:	351.408
Synonyms:	Posaconazole inter-5;4-[4-[4-(4-Methoxyphenyl)piperazino]phenyl]-3,4-dihydro-2H-1,2,4-triazole-3-one;2,4-dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-one;
EINECS:	278-009-6
Density:	1.3g/cm³
Melting Point:	270-277°C (dec.)
PSA:	66.39000
LogP:	2.02580

Synthetic route

: 3473-63-0
formamidine acetic acid

: 74852-89-4
N-{4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl}hydrazinecarboxamide

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
for 3h; Reflux;	86%
In N,N-dimethyl-formamide at 130℃; for 3h;	85%
With acetic acid In N,N-dimethyl-formamide at 80℃;
With acetic acid In N,N-dimethyl-formamide at 130℃; for 3h; Inert atmosphere;

: 6313-33-3
formamidine hydrochloride

: 74852-89-4
N-{4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl}hydrazinecarboxamide

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
With sodium acetate In butan-1-ol	28%

: 74852-89-4
N-{4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl}hydrazinecarboxamide

: 143-37-3
acetamidine

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
In dimethyl sulfoxide at 160℃; for 2h;	28%

: 38212-30-5
1-(4-methoxyphenyl)piperazine

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 67 percent / K2CO3 / dimethylsulfoxide / 120 °C 2: 74 percent / H2, thiophene / 5percent Pd/C / 2-methoxy-ethanol; methanol / 50 °C / Heating 3: 61 percent / pyridine / CHCl3 / 3 h 4: 63 percent / hydrazine hydrate / dioxane / 3 h / Heating 5: 28 percent / NaOAc / butan-1-ol View Scheme

: 100-00-5
4-chlorobenzonitrile

hydrosulfite sodium: hydrosulfite sodium

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 67 percent / K2CO3 / dimethylsulfoxide / 120 °C 2: 74 percent / H2, thiophene / 5percent Pd/C / 2-methoxy-ethanol; methanol / 50 °C / Heating 3: 61 percent / pyridine / CHCl3 / 3 h 4: 63 percent / hydrazine hydrate / dioxane / 3 h / Heating 5: 28 percent / NaOAc / butan-1-ol View Scheme

: 74852-62-3
4-[4-(4-methoxy-phenyl)-piperazin-1-yl]-phenylamine

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 61 percent / pyridine / CHCl3 / 3 h 2: 63 percent / hydrazine hydrate / dioxane / 3 h / Heating 3: 28 percent / NaOAc / butan-1-ol View Scheme

: 74852-61-2
1-(4-methoxyphenyl)-4-(4-nitrophenyl)-piperazine

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 74 percent / H2, thiophene / 5percent Pd/C / 2-methoxy-ethanol; methanol / 50 °C / Heating 2: 61 percent / pyridine / CHCl3 / 3 h 3: 63 percent / hydrazine hydrate / dioxane / 3 h / Heating 4: 28 percent / NaOAc / butan-1-ol View Scheme

: 74853-06-8
phenyl (4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)carbamate

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 63 percent / hydrazine hydrate / dioxane / 3 h / Heating 2: 28 percent / NaOAc / butan-1-ol View Scheme

: N-{4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl}hydrazinecarboxamide

: 108-20-3
di-isopropyl ether

: 3473-63-0
formamidine acetic acid

: 108-10-1
4-methyl-2-pentanone

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

Conditions

Conditions	Yield
With dimethyl sulfoxide

...Expand

: 539-74-2
Ethyl 3-bromopropionate

: 74853-07-9
2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

: ethyl 3-(4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)propanoate

Conditions

Conditions	Yield
Stage #1: Ethyl 3-bromopropionate With caesium carbonate In dimethyl sulfoxide at 20℃; for 0.5h; Inert atmosphere; Stage #2: 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one In dimethyl sulfoxide at 90℃; for 12h; Inert atmosphere;	100%

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Specification

The 2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-one with cas registry number of 74853-07-9, has the systematic name of 4-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one. And its IUPAC named is 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one.

Physical properties about this chemical are: (1)ACD/LogP: 1.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.07; (4)ACD/LogD (pH 7.4): 0.95; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.02; (7)ACD/KOC (pH 5.5): 7.04; (8)ACD/KOC (pH 7.4): 73.86; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 51.62 Å²; (13)Index of Refraction: 1.665; (14)Molar Refractivity: 99.94 cm³; (15)Molar Volume: 269 cm³; (16)Polarizability: 39.62×10^-24cm³; (17)Surface Tension: 53.6 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N/N=C\N1c4ccc(N3CCN(c2ccc(OC)cc2)CC3)cc4;
(2)InChI: InChI=1/C19H21N5O2/c1-26-18-8-6-16(7-9-18)23-12-10-22(11-13-23)15-2-4-17(5-3-15)24-14-20-21-19(24)25/h2-9,14H,10-13H2,1H3,(H,21,25);
(3)InChIKey: SEHQVBVJJRRRSG-UHFFFAOYAE;
(4)Std. InChI: InChI=1S/C19H21N5O2/c1-26-18-8-6-16(7-9-18)23-12-10-22(11-13-23)15-2-4-17(5-3-15)24-14-20-21-19(24)25/h2-9,14H,10-13H2,1H3,(H,21,25);
(5)Std. InChIKey: SEHQVBVJJRRRSG-UHFFFAOYSA-N