ChemSpider 2D Image | {[5-(5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetonitrile | C15H18N4S2

{[5-(5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetonitrile

  • Molecular FormulaC15H18N4S2
  • Average mass318.460 Da
  • Monoisotopic mass318.097290 Da
  • ChemSpider ID21878106

More details:

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

{[5-(5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetonitril [German] [ACD/IUPAC Name]
{[5-(5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetonitrile [ACD/IUPAC Name]
{[5-(5-Éthyl-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)-4-méthyl-4H-1,2,4-triazol-3-yl]sulfanyl}acétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-[[5-(5-ethyl-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]thio]- [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: 556.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.4±32.9 °C
Index of Refraction: 1.713
Molar Refractivity: 91.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 490.22
ACD/KOC (pH 5.5): 2933.46
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 490.23
ACD/KOC (pH 7.4): 2933.51
Polar Surface Area: 108 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 232.8±7.0 cm3

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