ChemSpider 2D Image | Butyl 4-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate | C14H16ClN5O4S

Butyl 4-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate

  • Molecular FormulaC14H16ClN5O4S
  • Average mass385.826 Da
  • Monoisotopic mass385.061157 Da
  • ChemSpider ID29203404

More details:

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

4-[(4-Amino-5-méthyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)thio]-3-chloro-5-nitro-, butyl ester [ACD/Index Name]
Butyl 4-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate [ACD/IUPAC Name]
Butyl-4-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-chlor-5-nitrobenzoat [German] [ACD/IUPAC Name]
4-(4-Amino-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-3-chloro-5-nitro-benzoic acid butyl ester
butyl 4-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)thio]-3-chloro-5-nitrobenzoate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 590.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.6±32.9 °C
Index of Refraction: 1.678
Molar Refractivity: 93.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.74
ACD/KOC (pH 5.5): 1520.45
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.77
ACD/KOC (pH 7.4): 1520.68
Polar Surface Area: 154 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 62.2±7.0 dyne/cm
Molar Volume: 249.2±7.0 cm3

Click to predict properties on the Chemicalize site


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