1-[2-fluoro-6-(1H-1,2,4-triazol-1-yl)phenyl]ethan-1-ol

• ChemBase ID: 278002
• Molecular Formular: C10H10FN3O
• Molecular Mass: 207.2043032
• Monoisotopic Mass: 207.08079018
• SMILES: c1(c(n2ncnc2)cccc1F)C(O)C
• Canonical SMILES: CC(c1c(F)cccc1n1cncn1)O
• InChI: InChI=1S/C10H10FN3O/c1-7(15)10-8(11)3-2-4-9(10)14-6-12-5-13-14/h2-7,15H,1H3
• InChIKey: PDVLEDRINHBEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-fluoro-6-(1H-1,2,4-triazol-1-yl)phenyl]ethan-1-ol
• IUPAC Traditional name: 1-[2-fluoro-6-(1,2,4-triazol-1-yl)phenyl]ethanol
• Synonyms: 1-[2-fluoro-6-(1H-1,2,4-triazol-1-yl)phenyl]ethan-1-ol

Database IDs

• MDL Number: MFCD12186226
• PubChem SID: 164333912
• PubChem CID: 43506235

CALCULATED PROPERTIES

• Acid pKa: 14.517817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.164375
• LogD (pH = 7.4): 1.1644707
• Log P: 1.1644719
• Molar Refractivity: 55.0449 cm^3
• Polarizability: 20.506037 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.623

Product Information

• Purity: 95%