3-methyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid

• ChemBase ID: 33605
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c12n(c(nn2)C)cccc1C(=O)O
• Canonical SMILES: OC(=O)c1cccn2c1nnc2C
• InChI: InChI=1S/C8H7N3O2/c1-5-9-10-7-6(8(12)13)3-2-4-11(5)7/h2-4H,1H3,(H,12,13)
• InChIKey: VNDVVNLWDIPHAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
• IUPAC Traditional name: 3-methyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
• Synonyms: 3-Methyl[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid

Database IDs

• MDL Number: MFCD07377044
• PubChem SID: 160996912
• PubChem CID: 16767501

CALCULATED PROPERTIES

• Acid pKa: 3.4508219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5395215
• LogD (pH = 7.4): -3.83116
• Log P: -0.7397041
• Molar Refractivity: 47.8495 cm^3
• Polarizability: 16.58086 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false