2-(5-amino-4H-1,2,4-triazol-3-yl)acetic acid

• ChemBase ID: 13073
• Molecular Formular: C4H6N4O2
• Molecular Mass: 142.11604
• Monoisotopic Mass: 142.04907545
• SMILES: n1nc([nH]c1CC(=O)O)N
• Canonical SMILES: Nc1nnc([nH]1)CC(=O)O
• InChI: InChI=1S/C4H6N4O2/c5-4-6-2(7-8-4)1-3(9)10/h1H2,(H,9,10)(H3,5,6,7,8)
• InChIKey: ONMNOXQLJYNSKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-4H-1,2,4-triazol-3-yl)acetic acid; 2-(3-amino-1H-1,2,4-triazol-5-yl)acetic acid; 2-(5-amino-1H-1,2,4-triazol-3-yl)acetic acid
• IUPAC Traditional name: (5-amino-4H-1,2,4-triazol-3-yl)acetic acid; (5-amino-2H-1,2,4-triazol-3-yl)acetic acid; (5-amino-1H-1,2,4-triazol-3-yl)acetic acid
• Synonyms: (5-Amino-1H-1,2,4-triazol-3-yl)acetic acid; (5-amino-1H-1,2,4-triazol-3-yl)acetic acid; (5-Amino-4H-[1,2,4]triazol-3-yl)-acetic acid; (3-Amino-1H-1,2,4-triazol-5-yl)acetic acid; 2-(5-amino-1H-1,2,4-triazol-3-yl)acetic acid; (5-Amino-4H-1,2,4-triazol-3-yl)acetic acid

Database IDs

• CAS Number: 143832-52-4
• MDL Number: MFCD01100577; MFCD01100279; MFCD00457974
• PubChem SID: 160976380
• PubChem CID: 566585

CALCULATED PROPERTIES

• Acid pKa: 2.621945
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3538663
• LogD (pH = 7.4): -3.6140046
• Log P: -1.6593455
• Molar Refractivity: 34.0617 cm^3
• Polarizability: 11.802115 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.929

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%
• Empirical Formula (Hill Notation): C4H6N4O2

DETAILS

Sigma Aldrich - CBR00328

Other Notes
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Legal Information
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