3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

• ChemBase ID: 118782
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: n12cc(ccc1nnc2CC)C(=O)O
• Canonical SMILES: CCc1nnc2n1cc(cc2)C(=O)O
• InChI: InChI=1S/C9H9N3O2/c1-2-7-10-11-8-4-3-6(9(13)14)5-12(7)8/h3-5H,2H2,1H3,(H,13,14)
• InChIKey: CRQJJFNDMIJPJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• IUPAC Traditional name: 3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• Synonyms: 3-ethyl[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

Database IDs

• MDL Number: MFCD07376861
• PubChem SID: 162098525
• PubChem CID: 27375769

CALCULATED PROPERTIES

• Acid pKa: 3.6520941
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6625385
• LogD (pH = 7.4): -3.078904
• Log P: -0.1081929
• Molar Refractivity: 52.4764 cm^3
• Polarizability: 18.400003 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.919

Product Information

• Purity: 95+%