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3H-1,2,4-Triazol-3-one,2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)- (252964-68-4)

Identification
Name:3H-1,2,4-Triazol-3-one,2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-
Synonyms:2-(butan-2-yl)-4-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one;2-sec-Butyl-4-{4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one;
CAS:252964-68-4
Molecular Formula: C23H29N5O2
Molecular Weight: 407.51
InChI: InChI=1/C23H29N5O2/c1-4-18(2)28-23(29)27(17-24-28)21-7-5-19(6-8-21)25-13-15-26(16-14-25)20-9-11-22(30-3)12-10-20/h5-12,17-18H,4,13-16H2,1-3H3
Molecular Structure: (C23H29N5O2) 2-(butan-2-yl)-4-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one;2-...
Properties
Flash Point: 300°C
Boiling Point: 572.4°Cat760mmHg
Density:1.2g/cm3
Refractive index:1.622
Specification:

The 2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one, with cas registry number 252964-68-4, has the systematic name of 4-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-2-(1-methylpropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one.

Physical properties about this chemical are: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.94; (4)ACD/LogD (pH 7.4): 2.1; (5)ACD/BCF (pH 5.5): 1.52; (6)ACD/BCF (pH 7.4): 22.14; (7)ACD/KOC (pH 5.5): 20.74; (8)ACD/KOC (pH 7.4): 302.23; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 51.62 Å2; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 118.91 cm3; (15)Molar Volume: 337.6 cm3; (16)Polarizability: 47.14×10-24cm3; (17)Surface Tension: 46.5 dyne/cm; (18)Enthalpy of Vaporization: 85.81 kJ/mol; (19)Vapour Pressure: 4.12E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: O=C1N(/N=C\N1c4ccc(N3CCN(c2ccc(OC)cc2)CC3)cc4)C(C)CC
(2)InChI: InChI=1/C23H29N5O2/c1-4-18(2)28-23(29)27(17-24-28)21-7-5-19(6-8-21)25-13-15-26(16-14-25)20-9-11-22(30-3)12-10-20/h5-12,17-18H,4,13-16H2,1-3H3
(3)InChIKey: IVIVGYTUQVJVPF-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C23H29N5O2/c1-4-18(2)28-23(29)27(17-24-28)21-7-5-19(6-8-21)25-13-15-26(16-14-25)20-9-11-22(30-3)12-10-20/h5-12,17-18H,4,13-16H2,1-3H3
(5)Std. InChIKey: IVIVGYTUQVJVPF-UHFFFAOYSA-N

Flash Point: 300°C
Usage:An intermediate of Itraconazole.
Safety Data
 

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