1H-1,2,4-triazole-5-carboxylic acid

• ChemBase ID: 13885
• Molecular Formular: C3H3N3O2
• Molecular Mass: 113.07482
• Monoisotopic Mass: 113.02252635
• SMILES: c1(C(=O)O)nc[nH]n1
• Canonical SMILES: OC(=O)c1n[nH]cn1
• InChI: InChI=1S/C3H3N3O2/c7-3(8)2-4-1-5-6-2/h1H,(H,7,8)(H,4,5,6)
• InChIKey: LJVQHXICFCZRJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,4-triazole-5-carboxylic acid; 1H-1,2,4-triazole-3-carboxylic acid; 4H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 2H-1,2,4-triazole-3-carboxylic acid; 1H-1,2,4-triazole-3-carboxylic acid; 4H-1,2,4-triazole-3-carboxylic acid
• Synonyms: 3-Carboxy-1H-1,2,4-triazole; 1H-1,2,4-Triazole-3-carboxylic acid 97%; 5-Carboxy-1H-1,2,4-triazole; 2H-1,2,4-Triazole-3-carboxylic acid; 1H-1,2,4-Triazole-5-carboxylic acid; 1H-1,2,4-triazole-3-carboxylic acid; 1H-[1,2,4]Triazole-3-carboxylic acid; 1,2,4-Triazole-3-carboxylic acid; 1H-1,2,4-Triazole-3-carboxylic Acid; s-Triazole-3-carboxylic Acid; 4H-1,2,4-Triazole-3-carboxylic Acid; NSC 165527; NSC 202574; 1,2,4-Triazole-3-carboxylic Acid; 1,2,4-三氮唑-3-羧酸

Database IDs

• CAS Number: 4928-87-4
• MDL Number: MFCD00078268; MFCD00186418
• PubChem SID: 160977192; 24884356
• PubChem CID: 295900

CALCULATED PROPERTIES

• Acid pKa: 3.09586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7364495
• LogD (pH = 7.4): -3.7314155
• Log P: -0.37396204
• Molar Refractivity: 25.6529 cm^3
• Polarizability: 8.833374 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 136°C; 132-136 °C; 132-136°C
• Hydrophobicity(logP): 0.0020

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C3H3N3O2

DETAILS

Sigma Aldrich - 658472

Packaging
1, 10 g in glass bottle

Toronto Research Chemicals - T767395

1,2,4-Triazole-3-carboxylic Acid is a major metabolite of the antiviral agent Ribavirin (R414475).

REFERENCES

• Miller, J.P. et al.: Ann. N.Y. Acad. Sci., 284, 211 (1977)
• Catlin, D. et al.: Ribavirin: Broad Spec. Antivir. Ag., 83 (1977)
• Lin, C.C. et al.: Antimicrob. Ag. Chemother., 50, 2368 (1977)