ChemSpider 2D Image | (2S)-2-[(4-Allyl-5-{2-[(4-ethoxyphenyl)amino]-2-oxoethyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide | C23H27N7O3S2

(2S)-2-[(4-Allyl-5-{2-[(4-ethoxyphenyl)amino]-2-oxoethyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide

  • Molecular FormulaC23H27N7O3S2
  • Average mass513.636 Da
  • Monoisotopic mass513.161682 Da
  • ChemSpider ID62557165

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-[(4-Allyl-5-{2-[(4-ethoxyphenyl)amino]-2-oxoethyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamid [German] [ACD/IUPAC Name]
(2S)-2-[(4-Allyl-5-{2-[(4-ethoxyphenyl)amino]-2-oxoethyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide [ACD/IUPAC Name]
(2S)-2-[(4-Allyl-5-{2-[(4-éthoxyphényl)amino]-2-oxoéthyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole-3-acetamide, 5-[[(1S)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-1-methyl-2-oxoethyl]thio]-N-(4-ethoxyphenyl)-4-(2-propen-1-yl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.711
Molar Refractivity: 138.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.14
ACD/KOC (pH 5.5): 706.73
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 64.05
ACD/KOC (pH 7.4): 674.15
Polar Surface Area: 177 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 354.8±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement