ChemSpider 2D Image | 4-{4-[4-(4-{[(2R,4S)-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-1-piperazinyl]phenyl}-2-[(2R,3R)-3-hydroxy-2-butanyl]-2,4-dihydro-3H-1,2,4-triazol-3-one | C35H38Cl2N8O5

4-{4-[4-(4-{[(2R,4S)-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-1-piperazinyl]phenyl}-2-[(2R,3R)-3-hydroxy-2-butanyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

  • Molecular FormulaC35H38Cl2N8O5
  • Average mass721.633 Da
  • Monoisotopic mass720.234192 Da
  • ChemSpider ID8007453

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3H-1,2,4-Triazol-3-one, 4-[4-[4-[4-[[(2R,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-[(1R,2R)-2-hydroxy-1-methylpro pyl]- [ACD/Index Name]
4-{4-[4-(4-{[(2R,4S)-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-1-piperazinyl]phenyl}-2-[(2R,3R)-3-hydroxy-2-butanyl]-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
4-{4-[4-(4-{[(2R,4S)-2-(2,4-Dichlorophényl)-2-(1H-1,2,4-triazol-1-ylméthyl)-1,3-dioxolan-4-yl]méthoxy}phényl)-1-pipérazinyl]phényl}-2-[(2R,3R)-3-hydroxy-2-butanyl]-2,4-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
4-{4-[4-(4-{[(2R,4S)-2-(2,4-Dichlorphenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-1-piperazinyl]phenyl}-2-[(2R,3R)-3-hydroxy-2-butanyl]-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
112559-91-8 [RN]
hydroxyitraconazole

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 884.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.7±3.0 kJ/mol
Flash Point: 488.8±37.1 °C
Index of Refraction: 1.687
Molar Refractivity: 190.2±0.5 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 60.44
ACD/KOC (pH 5.5): 308.32
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 734.59
ACD/KOC (pH 7.4): 3747.59
Polar Surface Area: 121 Å2
Polarizability: 75.4±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 499.2±7.0 cm3

Click to predict properties on the Chemicalize site


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