ChemSpider 2D Image | [(1r,3s,5R,7S)-3-(1H-1,2,4-Triazol-1-yl)adamantan-1-yl]acetic acid | C14H19N3O2

[(1r,3s,5R,7S)-3-(1H-1,2,4-Triazol-1-yl)adamantan-1-yl]acetic acid

  • Molecular FormulaC14H19N3O2
  • Average mass261.320 Da
  • Monoisotopic mass261.147736 Da
  • ChemSpider ID26496694

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(1r,3s,5R,7S)-3-(1H-1,2,4-Triazol-1-yl)adamantan-1-yl]acetic acid [ACD/IUPAC Name]
[(1r,3s,5R,7S)-3-(1H-1,2,4-Triazol-1-yl)adamantan-1-yl]essigsäure [German] [ACD/IUPAC Name]
Acide [(1r,3s,5R,7S)-3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]acétique [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetic acid, 3-(1H-1,2,4-triazol-1-yl)-, (5R,7S)- [ACD/Index Name]
(3-[1,2,4]Triazol-1-yl-adamantan-1-yl)-acetic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 469.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 237.7±26.5 °C
Index of Refraction: 1.760
Molar Refractivity: 69.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 3.61
ACD/KOC (pH 5.5): 50.08
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 68 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 70.1±7.0 dyne/cm
Molar Volume: 169.5±7.0 cm3

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