ChemSpider 2D Image | 2-{[4-(3-Chlorophenyl)-5-(1-pyrrolidinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-bis(2-cyanoethyl)acetamide | C20H22ClN7OS

2-{[4-(3-Chlorophenyl)-5-(1-pyrrolidinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-bis(2-cyanoethyl)acetamide

  • Molecular FormulaC20H22ClN7OS
  • Average mass443.953 Da
  • Monoisotopic mass443.129517 Da
  • ChemSpider ID22296092

More details:

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

2-{[4-(3-Chlorophenyl)-5-(1-pyrrolidinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-bis(2-cyanoethyl)acetamide [ACD/IUPAC Name]
2-{[4-(3-Chlorophényl)-5-(1-pyrrolidinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-bis(2-cyanoéthyl)acétamide [French] [ACD/IUPAC Name]
2-{[4-(3-Chlorphenyl)-5-(1-pyrrolidinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-bis(2-cyanethyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[4-(3-chlorophenyl)-5-(1-pyrrolidinyl)-4H-1,2,4-triazol-3-yl]thio]-N,N-bis(2-cyanoethyl)- [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: 728.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.4±3.0 kJ/mol
Flash Point: 394.5±35.7 °C
Index of Refraction: 1.675
Molar Refractivity: 122.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.82
ACD/KOC (pH 5.5): 356.42
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.89
ACD/KOC (pH 7.4): 357.36
Polar Surface Area: 127 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 325.3±7.0 cm3

Click to predict properties on the Chemicalize site


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