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

• ChemBase ID: 70912
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: n1n(ncc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nccn1
• InChI: InChI=1S/C4H5N3O2/c8-4(9)3-7-5-1-2-6-7/h1-2H,3H2,(H,8,9)
• InChIKey: AUEJAOKPOPOGHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4320-91-6
• MDL Number: MFCD03840810
• PubChem SID: 162036620
• PubChem CID: 23434164

CALCULATED PROPERTIES

• Acid pKa: 2.8141139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4257867
• LogD (pH = 7.4): -4.289587
• Log P: -0.79661095
• Molar Refractivity: 39.9746 cm^3
• Polarizability: 10.625228 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.458

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%