ChemSpider 2D Image | 2-({(3S,5R)-4-Amino-5-[(3S)-5-(4-methoxyphenyl)-3H-pyrazol-3-yl]-1,2,4-triazolidin-3-yl}sulfanyl)-N-(2-chloro-4,6-dimethylphenyl)acetamide | C22H26ClN7O2S

2-({(3S,5R)-4-Amino-5-[(3S)-5-(4-methoxyphenyl)-3H-pyrazol-3-yl]-1,2,4-triazolidin-3-yl}sulfanyl)-N-(2-chloro-4,6-dimethylphenyl)acetamide

  • Molecular FormulaC22H26ClN7O2S
  • Average mass488.005 Da
  • Monoisotopic mass487.155731 Da
  • ChemSpider ID62570015

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-({(3S,5R)-4-Amino-5-[(3S)-5-(4-methoxyphenyl)-3H-pyrazol-3-yl]-1,2,4-triazolidin-3-yl}sulfanyl)-N-(2-chlor-4,6-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-({(3S,5R)-4-Amino-5-[(3S)-5-(4-methoxyphenyl)-3H-pyrazol-3-yl]-1,2,4-triazolidin-3-yl}sulfanyl)-N-(2-chloro-4,6-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-({(3S,5R)-4-Amino-5-[(3S)-5-(4-méthoxyphényl)-3H-pyrazol-3-yl]-1,2,4-triazolidin-3-yl}sulfanyl)-N-(2-chloro-4,6-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[(3S,5R)-4-amino-5-[(3S)-5-(4-methoxyphenyl)-3H-pyrazol-3-yl]-1,2,4-triazolidin-3-yl]thio]-N-(2-chloro-4,6-dimethylphenyl)- [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: 690.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 371.3±31.5 °C
Index of Refraction: 1.715
Molar Refractivity: 129.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 61.96
ACD/KOC (pH 5.5): 620.22
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 79.93
ACD/KOC (pH 7.4): 800.01
Polar Surface Area: 142 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 328.4±7.0 cm3

Click to predict properties on the Chemicalize site


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