ChemSpider 2D Image | 4-[(3E)-5-(6-Oxo-2,4-cyclohexadien-1-yl)-3-(6-oxo-2,4-cyclohexadien-1-ylidene)-2,3-dihydro-1H-1,2,4-triazol-1-yl]benzoate | C21H14N3O4

4-[(3E)-5-(6-Oxo-2,4-cyclohexadien-1-yl)-3-(6-oxo-2,4-cyclohexadien-1-ylidene)-2,3-dihydro-1H-1,2,4-triazol-1-yl]benzoate

  • Molecular FormulaC21H14N3O4
  • Average mass372.354 Da
  • Monoisotopic mass372.098969 Da
  • ChemSpider ID95629712

  • Charge - Charge

More details:

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

4-[(3E)-5-(6-Oxo-2,4-cyclohexadien-1-yl)-3-(6-oxo-2,4-cyclohexadien-1-yliden)-2,3-dihydro-1H-1,2,4-triazol-1-yl]benzoat [German] [ACD/IUPAC Name]
4-[(3E)-5-(6-Oxo-2,4-cyclohexadien-1-yl)-3-(6-oxo-2,4-cyclohexadien-1-ylidene)-2,3-dihydro-1H-1,2,4-triazol-1-yl]benzoate [ACD/IUPAC Name]
4-[(3E)-5-(6-Oxo-2,4-cyclohexadién-1-yl)-3-(6-oxo-2,4-cyclohexadién-1-ylidène)-2,3-dihydro-1H-1,2,4-triazol-1-yl]benzoate [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3E)-2,3-dihydro-5-(6-oxo-2,4-cyclohexadien-1-yl)-3-(6-oxo-2,4-cyclohexadien-1-ylidene)-1H-1,2,4-triazol-1-yl]-, ion(1-) [ACD/Index Name]

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

Density:
Boiling Point: 635.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 338.0±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): -1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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