2-(4H-1,2,4-triazol-4-yl)acetic acid

• ChemBase ID: 118044
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: n1(cnnc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnnc1
• InChI: InChI=1S/C4H5N3O2/c8-4(9)1-7-2-5-6-3-7/h2-3H,1H2,(H,8,9)
• InChIKey: NPLHXOPRCBNQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4H-1,2,4-triazol-4-yl)acetic acid
• IUPAC Traditional name: 1,2,4-triazol-4-ylacetic acid
• Synonyms: 2-(4H-1,2,4-triazol-4-yl)acetic acid; 4H-1,2,4-triazol-4-ylacetic acid

Database IDs

• CAS Number: 110822-97-4
• MDL Number: MFCD03093050
• PubChem SID: 162091118
• PubChem CID: 12888432

CALCULATED PROPERTIES

• Acid pKa: 3.2824721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7216454
• LogD (pH = 7.4): -4.8566246
• Log P: -1.7455902
• Molar Refractivity: 30.2103 cm^3
• Polarizability: 10.638258 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.528
• Hydrophobicity(logP): -1.699

Product Information

• Purity: 95%; 95+%