ChemSpider 2D Image | Dimethyl 1-[(3S,5S)-1-(2-ethylbutyl)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-3-pyrrolidinyl]-1H-1,2,3-triazole-4,5-dicarboxylate | C24H33N5O5S

Dimethyl 1-[(3S,5S)-1-(2-ethylbutyl)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-3-pyrrolidinyl]-1H-1,2,3-triazole-4,5-dicarboxylate

  • Molecular FormulaC24H33N5O5S
  • Average mass503.614 Da
  • Monoisotopic mass503.220245 Da
  • ChemSpider ID22866003

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-[(3S,5S)-1-(2-Éthylbutyl)-5-{[3-(méthylsulfanyl)phényl]carbamoyl}-3-pyrrolidinyl]-1H-1,2,3-triazole-4,5-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4,5-dicarboxylic acid, 1-[(3S,5S)-1-(2-ethylbutyl)-5-[[[3-(methylthio)phenyl]amino]carbonyl]-3-pyrrolidinyl]-, dimethyl ester [ACD/Index Name]
Dimethyl 1-[(3S,5S)-1-(2-ethylbutyl)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-3-pyrrolidinyl]-1H-1,2,3-triazole-4,5-dicarboxylate [ACD/IUPAC Name]
Dimethyl-1-[(3S,5S)-1-(2-ethylbutyl)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-3-pyrrolidinyl]-1H-1,2,3-triazol-4,5-dicarboxylat [German] [ACD/IUPAC Name]
dimethyl 1-[(3S,5S)-1-(2-ethylbutyl)-5-({[3-(methylthio)phenyl]amino}carbonyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4,5-dicarboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.620
Molar Refractivity: 134.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 15.96
ACD/KOC (pH 5.5): 144.22
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 106.60
ACD/KOC (pH 7.4): 963.27
Polar Surface Area: 141 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 383.6±7.0 cm3

Click to predict properties on the Chemicalize site


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