ChemSpider 2D Image | (1S,3R,5R)-3-(1H-1,2,4-Triazol-1-yl)-1-adamantanecarboxylic acid | C13H17N3O2

(1S,3R,5R)-3-(1H-1,2,4-Triazol-1-yl)-1-adamantanecarboxylic acid

  • Molecular FormulaC13H17N3O2
  • Average mass247.293 Da
  • Monoisotopic mass247.132080 Da
  • ChemSpider ID129154627

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1S,3R,5R)-3-(1H-1,2,4-Triazol-1-yl)-1-adamantancarbonsäure [German] [ACD/IUPAC Name]
(1S,3R,5R)-3-(1H-1,2,4-Triazol-1-yl)-1-adamantanecarboxylic acid [ACD/IUPAC Name]
Acide (1S,3R,5R)-3-(1H-1,2,4-triazol-1-yl)-1-adamantanecarboxylique [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-(1H-1,2,4-triazol-1-yl)-, (1S,3R,5R)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 455.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 229.0±29.3 °C
Index of Refraction: 1.792
Molar Refractivity: 65.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 16.40
ACD/LogD (pH 7.4): -1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 68 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 75.3±7.0 dyne/cm
Molar Volume: 153.4±7.0 cm3

Click to predict properties on the Chemicalize site


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