2-{2-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}acetic acid

• ChemBase ID: 31940
• Molecular Formular: C8H8N4O3
• Molecular Mass: 208.17412
• Monoisotopic Mass: 208.05964014
• SMILES: n12c(nc(n2)C)[nH]c(cc1=O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc(=O)n2c([nH]1)nc(n2)C
• InChI: InChI=1S/C8H8N4O3/c1-4-9-8-10-5(3-7(14)15)2-6(13)12(8)11-4/h2H,3H2,1H3,(H,14,15)(H,9,10,11)
• InChIKey: ABVLTJQRSRBKRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}acetic acid
• IUPAC Traditional name: {2-methyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}acetic acid
• Synonyms: (2-Methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a] pyrimidin-5-yl)-acetic acid

Database IDs

• MDL Number: MFCD11053205
• PubChem SID: 160995247
• PubChem CID: 16641403

CALCULATED PROPERTIES

• Acid pKa: 3.3407586
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6479068
• LogD (pH = 7.4): -2.9661229
• Log P: 0.49856362
• Molar Refractivity: 52.6999 cm^3
• Polarizability: 18.169193 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false