ChemSpider 2D Image | 3-[3-(4-Butoxyphenyl)-5-thioxo-2,5-dihydro-1H-1,2,4-triazol-1-yl]propanenitrile | C15H18N4OS

3-[3-(4-Butoxyphenyl)-5-thioxo-2,5-dihydro-1H-1,2,4-triazol-1-yl]propanenitrile

  • Molecular FormulaC15H18N4OS
  • Average mass302.395 Da
  • Monoisotopic mass302.120117 Da
  • ChemSpider ID21130684

More details:

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

1H-1,2,4-Triazole-1-propanenitrile, 3-(4-butoxyphenyl)-2,5-dihydro-5-thioxo- [ACD/Index Name]
3-[3-(4-Butoxyphenyl)-5-thioxo-2,5-dihydro-1H-1,2,4-triazol-1-yl]propanenitrile [ACD/IUPAC Name]
3-[3-(4-Butoxyphényl)-5-thioxo-2,5-dihydro-1H-1,2,4-triazol-1-yl]propanenitrile [French] [ACD/IUPAC Name]
3-[3-(4-Butoxyphenyl)-5-thioxo-2,5-dihydro-1H-1,2,4-triazol-1-yl]propannitril [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 450.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.4±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 87.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 20.94
ACD/KOC (pH 5.5): 302.22
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.13
ACD/KOC (pH 7.4): 319.33
Polar Surface Area: 93 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 248.4±7.0 cm3

Click to predict properties on the Chemicalize site


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