2-{5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetic acid

• ChemBase ID: 30907
• Molecular Formular: C8H8N4O3
• Molecular Mass: 208.17412
• Monoisotopic Mass: 208.05964014
• SMILES: n12c([nH]c(c(c1=O)CC(=O)O)C)ncn2
• Canonical SMILES: OC(=O)Cc1c(C)[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C8H8N4O3/c1-4-5(2-6(13)14)7(15)12-8(11-4)9-3-10-12/h3H,2H2,1H3,(H,13,14)(H,9,10,11)
• InChIKey: NJISAHVJJLIVTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetic acid
• IUPAC Traditional name: {5-methyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetic acid
• Synonyms: (5-Methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo-[1,5-a]pyrimidin-6-yl)-acetic acid

Database IDs

• MDL Number: MFCD06011088
• PubChem SID: 160994214
• PubChem CID: 1132978

CALCULATED PROPERTIES

• Acid pKa: 3.3024273
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4446003
• LogD (pH = 7.4): -3.6899886
• Log P: -0.26404402
• Molar Refractivity: 52.6636 cm^3
• Polarizability: 18.238695 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