{3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl}methanol

• ChemBase ID: 237551
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: n12c(nnc1C)CCC(C2)CO
• Canonical SMILES: OCC1CCc2n(C1)c(C)nn2
• InChI: InChI=1S/C8H13N3O/c1-6-9-10-8-3-2-7(5-12)4-11(6)8/h7,12H,2-5H2,1H3
• InChIKey: UDYCPDPVMWJYTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22369976
• PubChem SID: 164293461
• PubChem CID: 71755954

CALCULATED PROPERTIES

• Acid pKa: 15.420767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9976742
• LogD (pH = 7.4): -0.99448854
• Log P: -0.99444777
• Molar Refractivity: 46.8049 cm^3
• Polarizability: 16.999332 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): -1.437

Product Information

• Purity: 95%