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

• ChemBase ID: 244442
• Molecular Formular: C5H7N3O3
• Molecular Mass: 157.12738
• Monoisotopic Mass: 157.0487411
• SMILES: n1(c(=O)n(cn1)C)CC(=O)O
• Canonical SMILES: Cn1cnn(c1=O)CC(=O)O
• InChI: InChI=1S/C5H7N3O3/c1-7-3-6-8(5(7)11)2-4(9)10/h3H,2H2,1H3,(H,9,10)
• InChIKey: FGEKLKCHHDOOKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144005
• PubChem SID: 164300352
• PubChem CID: 71757506

CALCULATED PROPERTIES

• Acid pKa: 3.493158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.681473
• LogD (pH = 7.4): -4.060639
• Log P: -0.6832217
• Molar Refractivity: 34.5531 cm^3
• Polarizability: 13.046503 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): -0.592

Product Information

• Purity: 95%