ChemSpider 2D Image | 4-[(1S,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile | C18H15FN4O

4-[(1S,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile

  • Molecular FormulaC18H15FN4O
  • Average mass322.336 Da
  • Monoisotopic mass322.122986 Da
  • ChemSpider ID27471333

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-[(1S,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile
4-[(1S,2S)-3-(4-Fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile [ACD/IUPAC Name]
4-[(1S,2S)-3-(4-Fluorophényl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile [French] [ACD/IUPAC Name]
4-[(1S,2S)-3-(4-Fluorphenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitril [German] [ACD/IUPAC Name]
Benzonitrile, 4-[(1S,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]- [ACD/Index Name]

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

CHEBI:63872 [DBID]
  • Miscellaneous

    • Chemical Class:

      A triazole that is benzonitrile substituted by a (1<stereo>S</stereo>,2<stereo>S</stereo>)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4. ChEBI CHEBI:63872
      A triazole that is benzonitrile substituted by a (1S,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4. ChEBI CHEBI:63872

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

Density: 1.3±0.1 g/cm3
Boiling Point: 558.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 291.3±32.9 °C
Index of Refraction: 1.632
Molar Refractivity: 90.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 70.74
ACD/KOC (pH 5.5): 733.73
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 70.78
ACD/KOC (pH 7.4): 734.12
Polar Surface Area: 75 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 254.0±7.0 cm3

Click to predict properties on the Chemicalize site


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