1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 509880
• Molecular Formular: C7H8F3N3O
• Molecular Mass: 207.1531296
• Monoisotopic Mass: 207.06194655
• SMILES: n1c([nH]nc1C1CC1)C(C(F)(F)F)O
• Canonical SMILES: OC(C(F)(F)F)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C7H8F3N3O/c8-7(9,10)4(14)6-11-5(12-13-6)3-1-2-3/h3-4,14H,1-2H2,(H,11,12,13)
• InChIKey: APJGHIIDORCHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-2,2,2-trifluoroethanol
• Synonyms: 1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2,2,2-trifluoroethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.509003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.391817
• LogD (pH = 7.4): 1.360582
• Log P: 1.3922428
• Molar Refractivity: 42.2814 cm^3
• Polarizability: 14.980087 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.3
• LOG S: -1.82
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2