ChemSpider 2D Image | 2-[(2-Fluorobenzyl)sulfanyl]-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one | C27H29FN4O4S

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

  • Molecular FormulaC27H29FN4O4S
  • Average mass524.607 Da
  • Monoisotopic mass524.189331 Da
  • ChemSpider ID4786141

More details:

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

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

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

EU-0055261 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 623.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 331.0±34.3 °C
Index of Refraction: 1.647
Molar Refractivity: 139.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 738.81
ACD/KOC (pH 5.5): 3917.81
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 749.85
ACD/KOC (pH 7.4): 3976.34
Polar Surface Area: 110 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 384.2±7.0 cm3

Click to predict properties on the Chemicalize site


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