ChemSpider 2D Image | (S)-triticonazole | C17H20ClN3O

(S)-triticonazole

  • Molecular FormulaC17H20ClN3O
  • Average mass317.813 Da
  • Monoisotopic mass317.129486 Da
  • ChemSpider ID34448925

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S,5E)-5-(4-Chlorbenzyliden)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol [German] [ACD/IUPAC Name]
(1S,5E)-5-(4-Chlorobenzylidene)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol [ACD/IUPAC Name]
(1S,5E)-5-(4-Chlorobenzylidène)-2,2-diméthyl-1-(1H-1,2,4-triazol-1-ylméthyl)cyclopentanol [French] [ACD/IUPAC Name]
(S)-triticonazole
Cyclopentanol, 5-[(4-chlorophenyl)methylene]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)-, (1S,5E)- [ACD/Index Name]
131983-72-7 [RN]
triticonazole [BSI] [ISO]
UNII-C2O101E6G4
  • Miscellaneous

    • Chemical Class:

      A (5<stereo>E</stereo>)-5-(4-chlorobenzylidene)-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentanol that is the (<stereo>S</stereo>)-enantiomer of triticonazole. ChEBI CHEBI:84007
      A (5E)-5-(4-chlorobenzylidene)-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentanol that is the (S)-enantiomer of triticonazole. ChEBI CHEBI:84007

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

Density: 1.2±0.1 g/cm3
Boiling Point: 498.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 255.4±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 89.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 193.78
ACD/KOC (pH 5.5): 1507.26
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 194.83
ACD/KOC (pH 7.4): 1515.43
Polar Surface Area: 51 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 256.5±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement