ChemSpider 2D Image | 5-(4-Butylphenyl)-1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione | C23H21ClN6O3

5-(4-Butylphenyl)-1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione

  • Molecular FormulaC23H21ClN6O3
  • Average mass464.904 Da
  • Monoisotopic mass464.136353 Da
  • ChemSpider ID23026392

More details:

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

5-(4-Butylphenyl)-1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione [ACD/IUPAC Name]
5-(4-Butylphényl)-1-{[3-(4-chlorophényl)-1,2,4-oxadiazol-5-yl]méthyl}-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione [French] [ACD/IUPAC Name]
5-(4-Butylphenyl)-1-{[3-(4-chlorphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazol-4,6(1H,5H)-dion [German] [ACD/IUPAC Name]
Pyrrolo[3,4-d]-1,2,3-triazole-4,6(1H,5H)-dione, 5-(4-butylphenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydro- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 704.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.1±3.0 kJ/mol
Flash Point: 380.0±35.7 °C
Index of Refraction: 1.728
Molar Refractivity: 123.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1404.50
ACD/KOC (pH 5.5): 6231.51
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1404.50
ACD/KOC (pH 7.4): 6231.53
Polar Surface Area: 104 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 61.5±7.0 dyne/cm
Molar Volume: 309.8±7.0 cm3

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