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

• ChemBase ID: 13894
• Molecular Formular: C4H4N4O4
• Molecular Mass: 172.09896
• Monoisotopic Mass: 172.02325463
• SMILES: n1(nc(nc1)[N+](=O)[O-])CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc(n1)[N+](=O)[O-]
• InChI: InChI=1S/C4H4N4O4/c9-3(10)1-7-2-5-4(6-7)8(11)12/h2H,1H2,(H,9,10)
• InChIKey: JNJSKDYVVRMEPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitro-1H-1,2,4-triazol-1-yl)acetic acid
• IUPAC Traditional name: (3-nitro-1,2,4-triazol-1-yl)acetic acid
• Synonyms: 2-(3-nitro-1H-1,2,4-triazol-1-yl)acetic acid; 1-Carboxymethyl-3-nitro-1,2,4-triazole; (3-nitro-1H-1,2,4-triazol-1-yl)acetic acid

Database IDs

• CAS Number: 116419-36-4
• MDL Number: MFCD00297307
• PubChem SID: 160977201
• PubChem CID: 1242264

CALCULATED PROPERTIES

• Acid pKa: 2.3125448
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0665307
• LogD (pH = 7.4): -3.6994703
• Log P: -0.18866025
• Molar Refractivity: 46.4866 cm^3
• Polarizability: 12.80163 Å^3
• Polar Surface Area: 111.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): -1.405

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%