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

• ChemBase ID: 307020
• Molecular Formular: C4H5N3O3
• Molecular Mass: 143.1008
• Monoisotopic Mass: 143.03309104
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C4H5N3O3/c8-3(9)1-2-5-4(10)7-6-2/h1H2,(H,8,9)(H2,5,6,7,10)
• InChIKey: AWGDAHKJDXJEOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 70486-43-0
• MDL Number: MFCD20502517

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4871588
• LogD (pH = 7.4): -4.006434
• Log P: -0.66762996
• Molar Refractivity: 29.5097 cm^3
• Polarizability: 11.25852 Å^3
• Polar Surface Area: 90.79 Å^2