ChemSpider 2D Image | 2-({(3R,5S)-4-Amino-5-[(3S)-5-(4-methoxyphenyl)-3H-pyrazol-3-yl]-1,2,4-triazolidin-3-yl}sulfanyl)-N-(3-chloro-4-methylphenyl)acetamide | C21H24ClN7O2S

2-({(3R,5S)-4-Amino-5-[(3S)-5-(4-methoxyphenyl)-3H-pyrazol-3-yl]-1,2,4-triazolidin-3-yl}sulfanyl)-N-(3-chloro-4-methylphenyl)acetamide

  • Molecular FormulaC21H24ClN7O2S
  • Average mass473.979 Da
  • Monoisotopic mass473.140076 Da
  • ChemSpider ID62573493

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-({(3R,5S)-4-Amino-5-[(3S)-5-(4-methoxyphenyl)-3H-pyrazol-3-yl]-1,2,4-triazolidin-3-yl}sulfanyl)-N-(3-chlor-4-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-({(3R,5S)-4-Amino-5-[(3S)-5-(4-methoxyphenyl)-3H-pyrazol-3-yl]-1,2,4-triazolidin-3-yl}sulfanyl)-N-(3-chloro-4-methylphenyl)acetamide [ACD/IUPAC Name]
2-({(3R,5S)-4-Amino-5-[(3S)-5-(4-méthoxyphényl)-3H-pyrazol-3-yl]-1,2,4-triazolidin-3-yl}sulfanyl)-N-(3-chloro-4-méthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[(3R,5S)-4-amino-5-[(3S)-5-(4-methoxyphenyl)-3H-pyrazol-3-yl]-1,2,4-triazolidin-3-yl]thio]-N-(3-chloro-4-methylphenyl)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 699.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.4±3.0 kJ/mol
Flash Point: 376.6±31.5 °C
Index of Refraction: 1.726
Molar Refractivity: 124.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 67.10
ACD/KOC (pH 5.5): 656.51
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.58
ACD/KOC (pH 7.4): 847.14
Polar Surface Area: 142 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 60.7±7.0 dyne/cm
Molar Volume: 313.3±7.0 cm3

Click to predict properties on the Chemicalize site


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