ChemSpider 2D Image | 2-Butyl-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-3H-1,2,4-triazol-3-one | C35H38Cl2N8O4

2-Butyl-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-3H-1,2,4-triazol-3-one

  • Molecular FormulaC35H38Cl2N8O4
  • Average mass705.633 Da
  • Monoisotopic mass704.239319 Da
  • ChemSpider ID27524409

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-Butyl-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-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
2-Butyl-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}-2,4-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
2-Butyl-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}-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
3H-1,2,4-Triazol-3-one, 2-butyl-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- [ACD/Index Name]
89848-51-1 [RN]
2-butyl-4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
2-Butyl-4-[4-[4-[4-[[cis-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
BUTYL ITRACONAZOLE
missing

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

UNII-4FSK1699I2 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 854.2±75.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 124.1±3.0 kJ/mol
    Flash Point: 470.4±37.1 °C
    Index of Refraction: 1.678
    Molar Refractivity: 189.5±0.5 cm3
    #H bond acceptors: 12
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 2
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 306.03
    ACD/KOC (pH 5.5): 1024.08
    ACD/LogD (pH 7.4): 4.95
    ACD/BCF (pH 7.4): 3311.60
    ACD/KOC (pH 7.4): 11081.67
    Polar Surface Area: 101 Å2
    Polarizability: 75.1±0.5 10-24cm3
    Surface Tension: 56.7±7.0 dyne/cm
    Molar Volume: 502.9±7.0 cm3

    Click to predict properties on the Chemicalize site


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