ChemSpider 2D Image | 2-(4-{4-[4-({2-(2,4-Difluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-dioxolan-4-yl}methoxy)phenyl]-1-piperazinyl}phenyl)-4-(3-pentanyl)-2,4-dihydro-3H-1,2,4-triazol-3-one | C37H42F2N8O4

2-(4-{4-[4-({2-(2,4-Difluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-dioxolan-4-yl}methoxy)phenyl]-1-piperazinyl}phenyl)-4-(3-pentanyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

  • Molecular FormulaC37H42F2N8O4
  • Average mass700.777 Da
  • Monoisotopic mass700.329712 Da
  • ChemSpider ID8072102

More details:

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

2-(4-{4-[4-({2-(2,4-Difluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-dioxolan-4-yl}methoxy)phenyl]-1-piperazinyl}phenyl)-4-(3-pentanyl)-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
2-(4-{4-[4-({2-(2,4-Difluorophényl)-2-[(4-méthyl-4H-1,2,4-triazol-3-yl)méthyl]-1,3-dioxolan-4-yl}méthoxy)phényl]-1-pipérazinyl}phényl)-4-(3-pentanyl)-2,4-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
2-(4-{4-[4-({2-(2,4-Difluorphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-dioxolan-4-yl}methoxy)phenyl]-1-piperazinyl}phenyl)-4-(3-pentanyl)-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
3H-1,2,4-Triazol-3-one, 2-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-4-(1-ethylpropyl)-2,4-dihydro- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 831.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 120.8±3.0 kJ/mol
Flash Point: 456.7±37.1 °C
Index of Refraction: 1.646
Molar Refractivity: 188.9±0.5 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 7.23
ACD/KOC (pH 5.5): 34.78
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 250.03
ACD/KOC (pH 7.4): 1201.93
Polar Surface Area: 101 Å2
Polarizability: 74.9±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 520.4±7.0 cm3

Click to predict properties on the Chemicalize site


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