ChemSpider 2D Image | 4-({[6-(Ethoxycarbonyl)-5-methyl-7-(4-nitrophenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl}methyl)benzoic acid | C23H21N5O6S

4-({[6-(Ethoxycarbonyl)-5-methyl-7-(4-nitrophenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl}methyl)benzoic acid

  • Molecular FormulaC23H21N5O6S
  • Average mass495.508 Da
  • Monoisotopic mass495.121246 Da
  • ChemSpider ID22495744

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-carboxylic acid, 2-[[(4-carboxyphenyl)methyl]thio]-4,7-dihydro-5-methyl-7-(4-nitrophenyl)-, 6-ethyl ester [ACD/Index Name]
4-({[6-(Ethoxycarbonyl)-5-methyl-7-(4-nitrophenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl}methyl)benzoesäure [German] [ACD/IUPAC Name]
4-({[6-(Ethoxycarbonyl)-5-methyl-7-(4-nitrophenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl}methyl)benzoic acid [ACD/IUPAC Name]
Acide 4-({[6-(éthoxycarbonyl)-5-méthyl-7-(4-nitrophényl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl}méthyl)benzoïque [French] [ACD/IUPAC 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: 741.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 402.1±35.7 °C
Index of Refraction: 1.708
Molar Refractivity: 128.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 151.76
ACD/KOC (pH 5.5): 505.59
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 4.68
ACD/KOC (pH 7.4): 15.58
Polar Surface Area: 177 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 64.0±7.0 dyne/cm
Molar Volume: 329.7±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement