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

• ChemBase ID: 121552
• Molecular Formular: C8H8N4O3
• Molecular Mass: 208.17412
• Monoisotopic Mass: 208.05964014
• SMILES: n12c(nc(n1)CC(=O)O)[nH]c(cc2=O)C
• Canonical SMILES: Cc1cc(=O)n2c([nH]1)nc(n2)CC(=O)O
• InChI: InChI=1S/C8H8N4O3/c1-4-2-6(13)12-8(9-4)10-5(11-12)3-7(14)15/h2H,3H2,1H3,(H,14,15)(H,9,10,11)
• InChIKey: CGAFFDYYFREHLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215905
• PubChem CID: 706640

CALCULATED PROPERTIES

• Acid pKa: 3.2404044
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2763436
• LogD (pH = 7.4): -2.5216334
• Log P: 0.9658463
• Molar Refractivity: 53.0086 cm^3
• Polarizability: 18.237131 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true