ChemSpider 2D Image | 4-{2-[(2S,3S)-3-(2,5-Difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-1,3-thiazol-4-yl}benzonitrile | C22H17F2N5OS

4-{2-[(2S,3S)-3-(2,5-Difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-1,3-thiazol-4-yl}benzonitrile

  • Molecular FormulaC22H17F2N5OS
  • Average mass437.465 Da
  • Monoisotopic mass437.112183 Da
  • ChemSpider ID68897399

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-{2-[(2S,3S)-3-(2,5-Difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-1,3-thiazol-4-yl}benzonitrile [ACD/IUPAC Name]
4-{2-[(2S,3S)-3-(2,5-Difluorophényl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-1,3-thiazol-4-yl}benzonitrile [French] [ACD/IUPAC Name]
4-{2-[(2S,3S)-3-(2,5-Difluorphenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-1,3-thiazol-4-yl}benzonitril [German] [ACD/IUPAC Name]
Benzonitrile, 4-[2-[(1S,2S)-2-(2,5-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]- [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: 678.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.5±3.0 kJ/mol
Flash Point: 363.8±34.3 °C
Index of Refraction: 1.666
Molar Refractivity: 117.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 218.15
ACD/KOC (pH 5.5): 1641.76
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 218.80
ACD/KOC (pH 7.4): 1646.63
Polar Surface Area: 116 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 316.2±7.0 cm3

Click to predict properties on the Chemicalize site


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