1-methyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 117970
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: c1(nnn(c1)C)C(=O)O
• Canonical SMILES: Cn1cc(nn1)C(=O)O
• InChI: InChI=1S/C4H5N3O2/c1-7-2-3(4(8)9)5-6-7/h2H,1H3,(H,8,9)
• InChIKey: SBUXBHALPHVDFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-methyl-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• CAS Number: 16681-71-3
• MDL Number: MFCD08689473
• PubChem SID: 162098475
• PubChem CID: 21766412

CALCULATED PROPERTIES

• Acid pKa: 3.025077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.376211
• LogD (pH = 7.4): -3.4079034
• Log P: 0.06366327
• Molar Refractivity: 40.2026 cm^3
• Polarizability: 10.553051 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.136

Product Information

• Purity: 95+%; 98%