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

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

  • Molecular FormulaC12H12ClN5O4S
  • Average mass357.773 Da
  • Monoisotopic mass357.029846 Da
  • ChemSpider ID29203391

More details:

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

4-[(4-Amino-4H-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate d'isopropyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-amino-4H-1,2,4-triazol-3-yl)thio]-3-chloro-5-nitro-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 4-[(4-amino-4H-1,2,4-triazol-3-yl)sulfanyl]-3-chloro-5-nitrobenzoate [ACD/IUPAC Name]
Isopropyl-4-[(4-amino-4H-1,2,4-triazol-3-yl)sulfanyl]-3-chlor-5-nitrobenzoat [German] [ACD/IUPAC Name]
4-(4-Amino-4H-[1,2,4]triazol-3-ylsulfanyl)-3-chloro-5-nitro-benzoic acid isopropyl ester
isopropyl 4-[(4-amino-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: 562.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.8±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: 3.61
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.68
ACD/KOC (pH 5.5): 806.27
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.69
ACD/KOC (pH 7.4): 806.30
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

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