ChemSpider 2D Image | 2-{[5-(1,3-Benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3-nitrophenyl)ethanone | C19H16N4O5S

2-{[5-(1,3-Benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3-nitrophenyl)ethanone

  • Molecular FormulaC19H16N4O5S
  • Average mass412.419 Da
  • Monoisotopic mass412.084137 Da
  • ChemSpider ID21116759

More details:

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

2-{[5-(1,3-Benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3-nitrophenyl)ethanon [German] [ACD/IUPAC Name]
2-{[5-(1,3-Benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3-nitrophenyl)ethanone [ACD/IUPAC Name]
2-{[5-(1,3-Benzodioxol-5-yl)-4-éthyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3-nitrophényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]thio]-1-(3-nitrophenyl)- [ACD/Index Name]
2-{[5-(2H-1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3-nitrophenyl)ethan-1-one

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

Density: 1.5±0.1 g/cm3
Boiling Point: 614.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 325.4±34.3 °C
Index of Refraction: 1.709
Molar Refractivity: 106.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 181.20
ACD/KOC (pH 5.5): 1438.79
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 181.21
ACD/KOC (pH 7.4): 1438.84
Polar Surface Area: 137 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 63.9±7.0 dyne/cm
Molar Volume: 273.7±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement