5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid hydrate

• ChemBase ID: 31447
• Molecular Formular: C3H5N3O4
• Molecular Mass: 147.0895
• Monoisotopic Mass: 147.02800566
• SMILES: c1([nH]c(=O)[nH]n1)C(=O)O.O
• Canonical SMILES: OC(=O)c1n[nH]c(=O)[nH]1.O
• InChI: InChI=1S/C3H3N3O3.H2O/c7-2(8)1-4-3(9)6-5-1;/h(H,7,8)(H2,4,5,6,9);1H2
• InChIKey: QFUXPAMLNKWLPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid hydrate
• IUPAC Traditional name: 5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxylic acid hydrate
• Synonyms: 5-Oxo-4,5-dihydro-1H-[1,2,4]triazole-3-carboxylic acid hydrate

Database IDs

• MDL Number: MFCD11506571
• PubChem SID: 160994754
• PubChem CID: 46736505

CALCULATED PROPERTIES

• Acid pKa: 2.2328193
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6782997
• LogD (pH = 7.4): -4.1210766
• Log P: -0.60026425
• Molar Refractivity: 24.9605 cm^3
• Polarizability: 9.484855 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false