ChemSpider 2D Image | Butyl 7-{4-[(4-tert-butylbenzyl)oxy]-3-methoxyphenyl}-2-(butylsulfanyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate | C33H44N4O4S

Butyl 7-{4-[(4-tert-butylbenzyl)oxy]-3-methoxyphenyl}-2-(butylsulfanyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

  • Molecular FormulaC33H44N4O4S
  • Average mass592.792 Da
  • Monoisotopic mass592.308350 Da
  • ChemSpider ID12171786

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-(butylthio)-7-[4-[[4-(1,1-dimethylethyl)phenyl]methoxy]-3-methoxyphenyl]-4,7-dihydro-5-methyl-, butyl ester [ACD/Index Name]
2-(Butylsulfanyl)-7-(3-méthoxy-4-{[4-(2-méthyl-2-propanyl)benzyl]oxy}phényl)-5-méthyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate de butyle [French] [ACD/IUPAC Name]
Butyl 2-(butylsulfanyl)-7-(3-methoxy-4-{[4-(2-methyl-2-propanyl)benzyl]oxy}phenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate [ACD/IUPAC Name]
Butyl 7-{4-[(4-tert-butylbenzyl)oxy]-3-methoxyphenyl}-2-(butylsulfanyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
Butyl-2-(butylsulfanyl)-7-(3-methoxy-4-{[4-(2-methyl-2-propanyl)benzyl]oxy}phenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 706.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.4±3.0 kJ/mol
Flash Point: 381.2±35.7 °C
Index of Refraction: 1.588
Molar Refractivity: 169.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 9.62
ACD/LogD (pH 5.5): 8.10
ACD/BCF (pH 5.5): 836653.13
ACD/KOC (pH 5.5): 603832.13
ACD/LogD (pH 7.4): 8.10
ACD/BCF (pH 7.4): 836727.50
ACD/KOC (pH 7.4): 603885.81
Polar Surface Area: 113 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 41.2±7.0 dyne/cm
Molar Volume: 504.3±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement