ChemSpider 2D Image | 4-[(4-Cyclohexyl-5-{[(3-methoxyphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-2-(1,3-dihydro-2H-benzimidazol-2-ylidene)-3-oxobutanenitrile | C27H29N7O2S

4-[(4-Cyclohexyl-5-{[(3-methoxyphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-2-(1,3-dihydro-2H-benzimidazol-2-ylidene)-3-oxobutanenitrile

  • Molecular FormulaC27H29N7O2S
  • Average mass515.630 Da
  • Monoisotopic mass515.210327 Da
  • ChemSpider ID10946227

More details:

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

4-[(4-Cyclohexyl-5-{[(3-methoxyphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-2-(1,3-dihydro-2H-benzimidazol-2-yliden)-3-oxobutannitril [German] [ACD/IUPAC Name]
4-[(4-Cyclohexyl-5-{[(3-methoxyphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-2-(1,3-dihydro-2H-benzimidazol-2-ylidene)-3-oxobutanenitrile [ACD/IUPAC Name]
4-[(4-Cyclohexyl-5-{[(3-méthoxyphényl)amino]méthyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-2-(1,3-dihydro-2H-benzimidazol-2-ylidène)-3-oxobutanenitrile [French] [ACD/IUPAC Name]
Butanenitrile, 4-[[4-cyclohexyl-5-[[(3-methoxyphenyl)amino]methyl]-4H-1,2,4-triazol-3-yl]thio]-2-(1,3-dihydro-2H-benzimidazol-2-ylidene)-3-oxo- [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: 742.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.2±3.0 kJ/mol
Flash Point: 402.7±35.7 °C
Index of Refraction: 1.708
Molar Refractivity: 145.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 319.47
ACD/KOC (pH 5.5): 2158.48
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 319.78
ACD/KOC (pH 7.4): 2160.62
Polar Surface Area: 142 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 58.4±7.0 dyne/cm
Molar Volume: 372.6±7.0 cm3

Click to predict properties on the Chemicalize site


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