ChemSpider 2D Image | 4-{3-[(E)-{1-[2-(Diethylammonio)ethyl]-1,3-dihydro-2H-benzimidazol-2-ylidene}amino]-3-oxopropyl}-5-(2-thienyl)-4H-1,2,4-triazole-3-thiolate | C22H27N7OS2

4-{3-[(E)-{1-[2-(Diethylammonio)ethyl]-1,3-dihydro-2H-benzimidazol-2-ylidene}amino]-3-oxopropyl}-5-(2-thienyl)-4H-1,2,4-triazole-3-thiolate

  • Molecular FormulaC22H27N7OS2
  • Average mass469.626 Da
  • Monoisotopic mass469.171844 Da
  • ChemSpider ID62517317

More details:

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

1H-Benzimidazole-1-ethanaminium, N,N-diethyl-2,3-dihydro-2-[[3-[3-mercapto-5-(2-thienyl)-4H-1,2,4-triazol-4-yl]-1-oxopropyl]imino]-, inner salt, (2E)- [ACD/Index Name]
4-{3-[(E)-{1-[2-(Diethylammonio)ethyl]-1,3-dihydro-2H-benzimidazol-2-yliden}amino]-3-oxopropyl}-5-(2-thienyl)-4H-1,2,4-triazol-3-thiolat [German] [ACD/IUPAC Name]
4-{3-[(E)-{1-[2-(Diethylammonio)ethyl]-1,3-dihydro-2H-benzimidazol-2-ylidene}amino]-3-oxopropyl}-5-(2-thienyl)-4H-1,2,4-triazole-3-thiolate [ACD/IUPAC Name]
4-{3-[(E)-{1-[2-(Diéthylammonio)éthyl]-1,3-dihydro-2H-benzimidazol-2-ylidène}amino]-3-oxopropyl}-5-(2-thiényl)-4H-1,2,4-triazole-3-thiolate [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 657.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 351.1±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.58
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.89
Polar Surface Area: 108 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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