ChemSpider 2D Image | Ethyl 4-[4-(5-{[5-benzyl-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}pentanoyl)-2-methyl-1-piperazinyl]-4-oxobutanoate | C32H41N5O4S

Ethyl 4-[4-(5-{[5-benzyl-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}pentanoyl)-2-methyl-1-piperazinyl]-4-oxobutanoate

  • Molecular FormulaC32H41N5O4S
  • Average mass591.764 Da
  • Monoisotopic mass591.287903 Da
  • ChemSpider ID2507195

More details:

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

1-Piperazinebutanoic acid, 2-methyl-4-[5-[[4-(2-methylphenyl)-5-(phenylmethyl)-4H-1,2,4-triazol-3-yl]thio]-1-oxopentyl]-γ-oxo-, ethyl ester [ACD/Index Name]
4-[4-(5-{[5-Benzyl-4-(2-méthylphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}pentanoyl)-2-méthyl-1-pipérazinyl]-4-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[4-(5-{[5-benzyl-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}pentanoyl)-2-methyl-1-piperazinyl]-4-oxobutanoate [ACD/IUPAC Name]
Ethyl-4-[4-(5-{[5-benzyl-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}pentanoyl)-2-methyl-1-piperazinyl]-4-oxobutanoat [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: 813.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 118.2±3.0 kJ/mol
Flash Point: 445.6±37.1 °C
Index of Refraction: 1.614
Molar Refractivity: 169.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5746.06
ACD/KOC (pH 5.5): 17081.23
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5747.47
ACD/KOC (pH 7.4): 17085.39
Polar Surface Area: 123 Å2
Polarizability: 67.0±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 484.8±7.0 cm3

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