2-{5-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase ID: 713107
• Molecular Formular: C11H9ClF3N3O
• Molecular Mass: 291.6568696
• Monoisotopic Mass: 291.03862426
• SMILES: c1(c2cc(C(F)(F)F)ccc2Cl)n(ncn1)CCO
• Canonical SMILES: OCCn1ncnc1c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H9ClF3N3O/c12-9-2-1-7(11(13,14)15)5-8(9)10-16-6-17-18(10)3-4-19/h1-2,5-6,19H,3-4H2
• InChIKey: FRMKTJSECUDWOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[2-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl}ethanol
• Synonyms: 2-{5-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.381043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5311017
• LogD (pH = 7.4): 2.531147
• Log P: 2.5311477
• Molar Refractivity: 86.3079 cm^3
• Polarizability: 23.91408 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.25
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4