5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylic acid

• ChemBase ID: 307004
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c1(n2c(nn1)CCCC2)C(=O)O
• Canonical SMILES: OC(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C7H9N3O2/c11-7(12)6-9-8-5-3-1-2-4-10(5)6/h1-4H2,(H,11,12)
• InChIKey: UICYCSNBARDCJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylic acid
• Synonyms: 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxylic acid

Database IDs

• CAS Number: 944906-73-4
• MDL Number: MFCD09055280

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.424724
• LogD (pH = 7.4): -3.5139413
• Log P: -0.21495344
• Molar Refractivity: 42.7961 cm^3
• Polarizability: 15.212519 Å^3
• Polar Surface Area: 68.01 Å^2