[3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol

• ChemBase ID: 240495
• Molecular Formular: C8H11F2N3O
• Molecular Mass: 203.1892464
• Monoisotopic Mass: 203.08701843
• SMILES: c1(n2c(nn1)CCC(C2)CO)C(F)F
• Canonical SMILES: OCC1CCc2n(C1)c(nn2)C(F)F
• InChI: InChI=1S/C8H11F2N3O/c9-7(10)8-12-11-6-2-1-5(4-14)3-13(6)8/h5,7,14H,1-4H2
• InChIKey: BICGQXHESLPYMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
• IUPAC Traditional name: [3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
• Synonyms: [3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol

Database IDs

• MDL Number: MFCD22392155
• PubChem SID: 164296405
• PubChem CID: 71756566

CALCULATED PROPERTIES

• Acid pKa: 15.420763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.57992864
• LogD (pH = 7.4): -0.57977575
• Log P: -0.5797738
• Molar Refractivity: 46.9437 cm^3
• Polarizability: 16.74704 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.511

Product Information

• Purity: 95%