ChemSpider 2D Image | 2-{[5-Benzyl-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-methyl-4-[4-(2-methyl-2-propanyl)benzoyl]-1-piperazinyl}ethanone | C34H39N5O2S

2-{[5-Benzyl-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-methyl-4-[4-(2-methyl-2-propanyl)benzoyl]-1-piperazinyl}ethanone

  • Molecular FormulaC34H39N5O2S
  • Average mass581.771 Da
  • Monoisotopic mass581.282471 Da
  • ChemSpider ID4319483

More details:

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

2-{[5-Benzyl-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-methyl-4-[4-(2-methyl-2-propanyl)benzoyl]-1-piperazinyl}ethanon [German] [ACD/IUPAC Name]
2-{[5-Benzyl-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-methyl-4-[4-(2-methyl-2-propanyl)benzoyl]-1-piperazinyl}ethanone [ACD/IUPAC Name]
2-{[5-Benzyl-4-(3-méthylphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{3-méthyl-4-[4-(2-méthyl-2-propanyl)benzoyl]-1-pipérazinyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-[4-(1,1-dimethylethyl)benzoyl]-3-methyl-1-piperazinyl]-2-[[4-(3-methylphenyl)-5-(phenylmethyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index 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: 789.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 114.9±3.0 kJ/mol
Flash Point: 431.4±35.7 °C
Index of Refraction: 1.629
Molar Refractivity: 173.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 18842.06
ACD/KOC (pH 5.5): 39967.54
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 18844.50
ACD/KOC (pH 7.4): 39972.72
Polar Surface Area: 97 Å2
Polarizability: 68.8±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 488.3±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement