ChemSpider 2D Image | Ethyl 4-{4-[4-(3-methylbutyl)-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]butanoyl}-1-piperazinecarboxylate | C23H32N6O4S

Ethyl 4-{4-[4-(3-methylbutyl)-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]butanoyl}-1-piperazinecarboxylate

  • Molecular FormulaC23H32N6O4S
  • Average mass488.603 Da
  • Monoisotopic mass488.220581 Da
  • ChemSpider ID21898059

More details:






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

1-Piperazinecarboxylic acid, 4-[4-[4,5-dihydro-4-(3-methylbutyl)-5-oxothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]-1-oxobutyl]-, ethyl ester [ACD/Index Name]
4-{4-[4-(3-Méthylbutyl)-5-oxo-4,5-dihydrothiéno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]butanoyl}-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{4-[4-(3-methylbutyl)-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]butanoyl}-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-{4-[4-(3-methylbutyl)-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]butanoyl}-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: 728.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.4±3.0 kJ/mol
Flash Point: 394.5±35.7 °C
Index of Refraction: 1.672
Molar Refractivity: 131.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.99
ACD/KOC (pH 5.5): 1146.04
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 132.32
ACD/KOC (pH 7.4): 1148.84
Polar Surface Area: 129 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 351.2±7.0 cm3

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