2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetic acid

• ChemBase ID: 244653
• Molecular Formular: C4H5N3O3
• Molecular Mass: 143.1008
• Monoisotopic Mass: 143.03309104
• SMILES: n1(c(=O)[nH]nc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cn[nH]c1=O
• InChI: InChI=1S/C4H5N3O3/c8-3(9)1-7-2-5-6-4(7)10/h2H,1H2,(H,6,10)(H,8,9)
• InChIKey: OIVFVZXRMPZYJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetic acid
• IUPAC Traditional name: (3-oxo-2H-1,2,4-triazol-4-yl)acetic acid
• Synonyms: 2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetic acid

Database IDs

• PubChem SID: 164300563
• PubChem CID: 71757559

CALCULATED PROPERTIES

• Acid pKa: 3.3469815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0450828
• LogD (pH = 7.4): -4.323089
• Log P: -0.9068977
• Molar Refractivity: 29.6564 cm^3
• Polarizability: 11.25852 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): -0.702

Product Information

• Purity: 95%