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

2-sec-Butyl-4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-(4H-1,2,4-triazol-4-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 ID52563288

More details:

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

2-sec-Butyl-4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-(4H-1,2,4-triazol-4-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-sec-Butyl-4-{4-[4-(4-{[2-(2,4-dichlorophényl)-2-(4H-1,2,4-triazol-4-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-sec-Butyl-4-{4-[4-(4-{[2-(2,4-dichlorphenyl)-2-(4H-1,2,4-triazol-4-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-[[2-(2,4-dichlorophenyl)-2-(4H-1,2,4-triazol-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-(1-methylpropyl)- [ACD/Index Name]
4-[4-[4-[4-[[CIS-2-(2,4-DICHLOROPHENYL)-2-(4H-1,2,4-TRIAZOL-4-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHOXY]PHENYL]PIPERAZIN-1-YL]PHENYL]-2-[(1RS)-1-METHYLPROPYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE

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

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: 4.34
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 210.80
ACD/KOC (pH 5.5): 770.02
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2409.51
ACD/KOC (pH 7.4): 8801.47
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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