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

Identification
Name:3H-1,2,4-Triazol-3-one,2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-
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;
CAS:74853-07-9
EINECS: 278-009-6
Molecular Formula: C19H21N5O2
Molecular Weight: 351.40234
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)
Molecular Structure: (C19H21N5O2) Posaconazole inter-5;4-[4-[4-(4-Methoxyphenyl)piperazino]phenyl]-3,4-dihydro-2H-1,2,4-triazole-3-one...
Properties
Density:1.3g/cm3
Refractive index:1.665
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

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