1-methyl-1H-1,2,3-triazole-5-carboxylic acid

• ChemBase ID: 289563
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: O=C(c1cnnn1C)O
• Canonical SMILES: OC(=O)c1cnnn1C
• InChI: InChI=1S/C4H5N3O2/c1-7-3(4(8)9)2-5-6-7/h2H,1H3,(H,8,9)
• InChIKey: LQNKEDJEXCZEBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,2,3-triazole-5-carboxylic acid
• IUPAC Traditional name: 3-methyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-Methyl-1H-1,2,3-triazole-5-carboxylic acid

Database IDs

• CAS Number: 716361-91-0
• MDL Number: MFCD10696347
• PubChem SID: 180675094
• PubChem CID: 20577143

CALCULATED PROPERTIES

• Acid pKa: 3.1310172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7442737
• LogD (pH = 7.4): -3.8590407
• Log P: -0.40218595
• Molar Refractivity: 40.4521 cm^3
• Polarizability: 10.5522175 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%