ChemSpider 2D Image | (E)-1-[4-(4-Benzyl-1-piperazinyl)-3-nitrophenyl]-N-[3-(benzylsulfanyl)-4H-1,2,4-triazol-4-yl]methanimine | C27H27N7O2S

(E)-1-[4-(4-Benzyl-1-piperazinyl)-3-nitrophenyl]-N-[3-(benzylsulfanyl)-4H-1,2,4-triazol-4-yl]methanimine

  • Molecular FormulaC27H27N7O2S
  • Average mass513.614 Da
  • Monoisotopic mass513.194702 Da
  • ChemSpider ID68701723

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-[4-(4-Benzyl-1-piperazinyl)-3-nitrophenyl]-N-[3-(benzylsulfanyl)-4H-1,2,4-triazol-4-yl]methanimin [German] [ACD/IUPAC Name]
(E)-1-[4-(4-Benzyl-1-piperazinyl)-3-nitrophenyl]-N-[3-(benzylsulfanyl)-4H-1,2,4-triazol-4-yl]methanimine [ACD/IUPAC Name]
(E)-1-[4-(4-Benzyl-1-pipérazinyl)-3-nitrophényl]-N-[3-(benzylsulfanyl)-4H-1,2,4-triazol-4-yl]méthanimine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, N-[(1E)-[3-nitro-4-[4-(phenylmethyl)-1-piperazinyl]phenyl]methylene]-3-[(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: 715.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.5±3.0 kJ/mol
Flash Point: 386.3±35.7 °C
Index of Refraction: 1.687
Molar Refractivity: 148.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1343.77
ACD/KOC (pH 5.5): 4320.01
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4243.05
ACD/KOC (pH 7.4): 13640.73
Polar Surface Area: 121 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 58.4±7.0 dyne/cm
Molar Volume: 390.4±7.0 cm3

Click to predict properties on the Chemicalize site


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