ChemSpider 2D Image | Methyl [4-amino-3-benzyl-5-({[4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl]acetate | C31H28N6O5S

Methyl [4-amino-3-benzyl-5-({[4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl]acetate

  • Molecular FormulaC31H28N6O5S
  • Average mass596.656 Da
  • Monoisotopic mass596.184204 Da
  • ChemSpider ID11038600

More details:

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

[4-Amino-3-benzyl-5-(2-{[4-(4-méthylphényl)-5-phényl-4H-1,2,4-triazol-3-yl]sulfanyl}acétyl)-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl]acétate de méthyle [French] [ACD/IUPAC Name]
1(2H)-Pyrimidineacetic acid, 4-amino-3,6-dihydro-5-[2-[[4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]thio]acetyl]-2,6-dioxo-3-(phenylmethyl)-, methyl ester [ACD/Index Name]
Methyl [4-amino-3-benzyl-5-({[4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl]acetate [ACD/IUPAC Name]
Methyl-[4-amino-3-benzyl-5-({[4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl]acetat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 778.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.3±3.0 kJ/mol
Flash Point: 424.9±35.7 °C
Index of Refraction: 1.682
Molar Refractivity: 164.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 590.44
ACD/KOC (pH 5.5): 3351.02
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 590.60
ACD/KOC (pH 7.4): 3351.91
Polar Surface Area: 166 Å2
Polarizability: 65.3±0.5 10-24cm3
Surface Tension: 58.4±7.0 dyne/cm
Molar Volume: 435.0±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement