ChemSpider 2D Image | Ethyl 4-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate | C12H12ClN5O4S

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

  • Molecular FormulaC12H12ClN5O4S
  • Average mass357.773 Da
  • Monoisotopic mass357.029846 Da
  • ChemSpider ID29203383

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 d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)thio]-3-chloro-5-nitro-, ethyl ester [ACD/Index Name]
Ethyl 4-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate [ACD/IUPAC Name]
Ethyl-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 ethyl ester
ethyl 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: 1.6±0.1 g/cm3
Boiling Point: 580.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.7±32.9 °C
Index of Refraction: 1.709
Molar Refractivity: 84.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.32
ACD/KOC (pH 5.5): 693.15
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.33
ACD/KOC (pH 7.4): 693.25
Polar Surface Area: 154 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 67.7±7.0 dyne/cm
Molar Volume: 217.0±7.0 cm3

Click to predict properties on the Chemicalize site


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