ChemSpider 2D Image | 5-(4-Chlorophenyl)-2-({1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl}methyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2,4-dihydro-3H-1,2,4-triazol-3-one | C22H19Cl2F3N6O3

5-(4-Chlorophenyl)-2-({1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl}methyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

  • Molecular FormulaC22H19Cl2F3N6O3
  • Average mass543.326 Da
  • Monoisotopic mass542.084778 Da
  • ChemSpider ID81367663

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3H-1,2,4-Triazol-3-one, 5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]methyl]-2,4-dihydro-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]- [ACD/Index Name]
5-(4-Chlorophenyl)-2-({1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl}methyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
5-(4-Chlorophényl)-2-({1-(3-chlorophényl)-5-[(1S)-1-hydroxyéthyl]-1H-1,2,4-triazol-3-yl}méthyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2,4-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
5-(4-Chlorphenyl)-2-({1-(3-chlorphenyl)-5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl}methyl)-4-[(2S)-3,3,3-trifluor-2-hydroxypropyl]-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
1914998-56-3 [RN]
Pecavaptan

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

Density: 1.6±0.1 g/cm3
Boiling Point: 687.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.8±3.0 kJ/mol
Flash Point: 369.5±34.3 °C
Index of Refraction: 1.661
Molar Refractivity: 126.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 152.80
ACD/KOC (pH 5.5): 1273.32
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 152.86
ACD/KOC (pH 7.4): 1273.87
Polar Surface Area: 107 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 54.2±7.0 dyne/cm
Molar Volume: 342.4±7.0 cm3

Click to predict properties on the Chemicalize site


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