2-(1H-1,2,3-triazol-1-yl)acetic acid

• ChemBase ID: 235036
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: n1n(CC(=O)O)ccn1
• Canonical SMILES: OC(=O)Cn1ccnn1
• InChI: InChI=1S/C4H5N3O2/c8-4(9)3-7-2-1-5-6-7/h1-2H,3H2,(H,8,9)
• InChIKey: YUHHBTFHHCASIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3-triazol-1-yl)acetic acid
• IUPAC Traditional name: 1,2,3-triazol-1-ylacetic acid
• Synonyms: 2-(1H-1,2,3-triazol-1-yl)acetic acid; 1H-1,2,3-triazol-1-ylacetic acid; 1H-1,2,3-TRIAZOLE-1-ACETIC ACID

Database IDs

• CAS Number: 4314-22-1
• MDL Number: MFCD03840809
• PubChem SID: 164290946
• PubChem CID: 19018499

CALCULATED PROPERTIES

• Acid pKa: 3.0560868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9179094
• LogD (pH = 7.4): -3.970035
• Log P: -0.50178665
• Molar Refractivity: 39.403 cm^3
• Polarizability: 10.6348295 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): -0.767

Product Information

• Purity: 95%; 98%