ChemSpider 2D Image | Ethyl 4-({[4-(2-methylphenyl)-5-(4-morpholinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-1-piperazinecarboxylate | C22H30N6O4S

Ethyl 4-({[4-(2-methylphenyl)-5-(4-morpholinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-1-piperazinecarboxylate

  • Molecular FormulaC22H30N6O4S
  • Average mass474.576 Da
  • Monoisotopic mass474.204926 Da
  • ChemSpider ID22544004

More details:






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

1-Piperazinecarboxylic acid, 4-[2-[[4-(2-methylphenyl)-5-(4-morpholinyl)-4H-1,2,4-triazol-3-yl]thio]acetyl]-, ethyl ester [ACD/Index Name]
4-(2-{[4-(2-Méthylphényl)-5-(4-morpholinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétyl)-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-({[4-(2-methylphenyl)-5-(4-morpholinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-({[4-(2-methylphenyl)-5-(4-morpholinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-1-piperazincarboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 695.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.9±3.0 kJ/mol
Flash Point: 374.4±34.3 °C
Index of Refraction: 1.661
Molar Refractivity: 127.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.64
ACD/KOC (pH 5.5): 582.00
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.84
ACD/KOC (pH 7.4): 595.48
Polar Surface Area: 118 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 345.3±7.0 cm3

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