1-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 283032
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: c1(nnn(c1)Cc1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)Cc1cccnc1
• InChI: InChI=1S/C9H8N4O2/c14-9(15)8-6-13(12-11-8)5-7-2-1-3-10-4-7/h1-4,6H,5H2,(H,14,15)
• InChIKey: RJMGKACITMCULW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16666476
• PubChem SID: 180668563
• PubChem CID: 56828722

CALCULATED PROPERTIES

• Acid pKa: 3.0178902
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.102513
• LogD (pH = 7.4): -2.601703
• Log P: -0.60297924
• Molar Refractivity: 62.6583 cm^3
• Polarizability: 19.143057 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): -0.149

Product Information

• Purity: 95%