ChemSpider 2D Image | 4-(3-Azetidinyl)-2-(2,2,2-trifluoroethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one | C7H9F3N4O

4-(3-Azetidinyl)-2-(2,2,2-trifluoroethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

  • Molecular FormulaC7H9F3N4O
  • Average mass222.168 Da
  • Monoisotopic mass222.072845 Da
  • ChemSpider ID58223660

More details:

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

3H-1,2,4-Triazol-3-one, 4-(3-azetidinyl)-2,4-dihydro-2-(2,2,2-trifluoroethyl)- [ACD/Index Name]
4-(3-Azetidinyl)-2-(2,2,2-trifluorethyl)-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
4-(3-Azetidinyl)-2-(2,2,2-trifluoroethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
4-(3-Azétidinyl)-2-(2,2,2-trifluoroéthyl)-2,4-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
2090594-55-9 [RN]
4-(azetidin-3-yl)-2-(2,2,2-trifluoroethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
MFCD30003155

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 231.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.8±3.0 kJ/mol
    Flash Point: 93.7±30.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 44.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.18
    ACD/LogD (pH 5.5): -3.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 48 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 130.7±7.0 cm3

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