ChemSpider 2D Image | 6,6-Dimethyl-2-[(4-nitrobenzyl)sulfanyl]-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one | C27H29N5O6S

6,6-Dimethyl-2-[(4-nitrobenzyl)sulfanyl]-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one

  • Molecular FormulaC27H29N5O6S
  • Average mass551.614 Da
  • Monoisotopic mass551.183838 Da
  • ChemSpider ID4806879

More details:

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

[1,2,4]Triazolo[5,1-b]quinazolin-8(1H)-one, 5,6,7,9-tetrahydro-6,6-dimethyl-2-[[(4-nitrophenyl)methyl]thio]-9-(2,3,4-trimethoxyphenyl)- [ACD/Index Name]
[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one, 5,6,7,9-tetrahydro-6,6-dimethyl-2-[[(4-nitrophenyl)methyl]thio]-9-(2,3,4-trimethoxyphenyl)-
6,6-Dimethyl-2-[(4-nitrobenzyl)sulfanyl]-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]chinazolin-8(1H)-on [German] [ACD/IUPAC Name]
6,6-Dimethyl-2-[(4-nitrobenzyl)sulfanyl]-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one [ACD/IUPAC Name]
6,6-Diméthyl-2-[(4-nitrobenzyl)sulfanyl]-9-(2,3,4-triméthoxyphényl)-5,6,7,9-tétrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one [French] [ACD/IUPAC Name]
6,6-Dimethyl-2-[(4-nitrobenzyl)sulfanyl]-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 676.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 363.0±34.3 °C
Index of Refraction: 1.676
Molar Refractivity: 145.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 553.37
ACD/KOC (pH 5.5): 3188.94
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 559.62
ACD/KOC (pH 7.4): 3224.98
Polar Surface Area: 156 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 54.8±7.0 dyne/cm
Molar Volume: 386.5±7.0 cm3

Click to predict properties on the Chemicalize site


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