ChemSpider 2D Image | 2-sec-Butyl-4-{4-[4-(4-{[(2R)-2-(4-chlorophenyl)-2-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,3-dioxolan-4-yl]methoxy}phenyl)-1-piperazinyl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one | C36H41ClN8O4S

2-sec-Butyl-4-{4-[4-(4-{[(2R)-2-(4-chlorophenyl)-2-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,3-dioxolan-4-yl]methoxy}phenyl)-1-piperazinyl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

  • Molecular FormulaC36H41ClN8O4S
  • Average mass717.280 Da
  • Monoisotopic mass716.265991 Da
  • ChemSpider ID8093885

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

2-sec-Butyl-4-{4-[4-(4-{[(2R)-2-(4-chlorophenyl)-2-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,3-dioxolan-4-yl]methoxy}phenyl)-1-piperazinyl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
2-sec-Butyl-4-{4-[4-(4-{[(2R)-2-(4-chlorophényl)-2-{[(4-méthyl-4H-1,2,4-triazol-3-yl)sulfanyl]méthyl}-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-sec-Butyl-4-{4-[4-(4-{[(2R)-2-(4-chlorphenyl)-2-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-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-[[(2R)-2-(4-chlorophenyl)-2-[[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-(1-methylpropyl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 869.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 126.4±3.0 kJ/mol
Flash Point: 479.8±37.1 °C
Index of Refraction: 1.678
Molar Refractivity: 197.0±0.5 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 273.49
ACD/KOC (pH 5.5): 926.35
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3139.24
ACD/KOC (pH 7.4): 10632.83
Polar Surface Area: 126 Å2
Polarizability: 78.1±0.5 10-24cm3
Surface Tension: 55.3±7.0 dyne/cm
Molar Volume: 522.4±7.0 cm3

Click to predict properties on the Chemicalize site


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