ChemSpider 2D Image | 2-[(2S)-2-Butanyl]-4-{4-[4-(4-{[(2S,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-1-piperazinyl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one | C35H38Cl2N8O4

2-[(2S)-2-Butanyl]-4-{4-[4-(4-{[(2S,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-1-piperazinyl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

  • Molecular FormulaC35H38Cl2N8O4
  • Average mass705.633 Da
  • Monoisotopic mass704.239319 Da
  • ChemSpider ID26616265
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-[(2S)-2-Butanyl]-4-{4-[4-(4-{[(2S,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-1-piperazinyl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
2-[(2S)-2-Butanyl]-4-{4-[4-(4-{[(2S,4S)-2-(2,4-dichlorophényl)-2-(1H-1,2,4-triazol-1-ylméthyl)-1,3-dioxolan-4-yl]méthoxy}phényl)-1-pipérazinyl]phényl}-2,4-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
2-[(2S)-2-Butanyl]-4-{4-[4-(4-{[(2S,4S)-2-(2,4-dichlorphenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-1-piperazinyl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
3H-1,2,4-Triazol-3-one, 4-[4-[4-[4-[[(2S,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-[(1S)-1-methylpropyl]- [ACD/Index Name]
252964-65-1 [RN]
ITRACONAZOLE, TRANS-
UNII-DQ63FB41CJ

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 850.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 123.5±3.0 kJ/mol
Flash Point: 467.9±37.1 °C
Index of Refraction: 1.678
Molar Refractivity: 189.3±0.5 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 291.92
ACD/KOC (pH 5.5): 971.97
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3338.91
ACD/KOC (pH 7.4): 11117.17
Polar Surface Area: 101 Å2
Polarizability: 75.1±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 502.0±7.0 cm3

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