[1,2,4]triazolo[4,3-a]pyridin-3-ol

• ChemBase ID: 114730
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: n12c(nnc1cccc2)O
• Canonical SMILES: Oc1nnc2n1cccc2
• InChI: InChI=1S/C6H5N3O/c10-6-8-7-5-3-1-2-4-9(5)6/h1-4H,(H,8,10)
• InChIKey: LJRXNXBFJXXRNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,4]triazolo[4,3-a]pyridin-3-ol
• IUPAC Traditional name: [1,2,4]triazolo[4,3-a]pyridin-3-ol
• Synonyms: [1,2,4]Triazolo[4,3-a]pyridin-3-ol

Database IDs

• CAS Number: 6969-71-7
• MDL Number: MFCD06335720
• PubChem SID: 162099754
• PubChem CID: 81431

CALCULATED PROPERTIES

• Acid pKa: 9.71974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.179733
• LogD (pH = 7.4): 0.17774618
• Log P: 0.17978245
• Molar Refractivity: 37.6068 cm^3
• Polarizability: 13.046662 Å^3
• Polar Surface Area: 50.42 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.807

Product Information

• Purity: 95+%