ChemSpider 2D Image | (E)-N-[3-(Benzylsulfanyl)-5-methyl-4H-1,2,4-triazol-4-yl]-1-[3-nitro-4-(4-phenyl-1-piperazinyl)phenyl]methanimine | C27H27N7O2S

(E)-N-[3-(Benzylsulfanyl)-5-methyl-4H-1,2,4-triazol-4-yl]-1-[3-nitro-4-(4-phenyl-1-piperazinyl)phenyl]methanimine

  • Molecular FormulaC27H27N7O2S
  • Average mass513.614 Da
  • Monoisotopic mass513.194702 Da
  • ChemSpider ID68804650

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-[3-(Benzylsulfanyl)-5-methyl-4H-1,2,4-triazol-4-yl]-1-[3-nitro-4-(4-phenyl-1-piperazinyl)phenyl]methanimin [German] [ACD/IUPAC Name]
(E)-N-[3-(Benzylsulfanyl)-5-methyl-4H-1,2,4-triazol-4-yl]-1-[3-nitro-4-(4-phenyl-1-piperazinyl)phenyl]methanimine [ACD/IUPAC Name]
(E)-N-[3-(Benzylsulfanyl)-5-méthyl-4H-1,2,4-triazol-4-yl]-1-[3-nitro-4-(4-phényl-1-pipérazinyl)phényl]méthanimine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, 3-methyl-N-[(1E)-[3-nitro-4-(4-phenyl-1-piperazinyl)phenyl]methylene]-5-[(phenylmethyl)thio]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 746.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.8±3.0 kJ/mol
Flash Point: 405.1±35.7 °C
Index of Refraction: 1.688
Molar Refractivity: 148.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5003.65
ACD/KOC (pH 5.5): 12714.52
ACD/LogD (pH 7.4): 5.56
ACD/BCF (pH 7.4): 9858.11
ACD/KOC (pH 7.4): 25049.96
Polar Surface Area: 121 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 57.3±7.0 dyne/cm
Molar Volume: 389.6±7.0 cm3

Click to predict properties on the Chemicalize site


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