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

• ChemBase ID: 17444
• Molecular Formular: C9H10N4O3
• Molecular Mass: 222.2007
• Monoisotopic Mass: 222.0752902
• SMILES: c12n(nc(n1)CC(=O)O)c(=O)c(c([nH]2)C)C
• Canonical SMILES: OC(=O)Cc1nc2n(n1)c(=O)c(c([nH]2)C)C
• InChI: InChI=1S/C9H10N4O3/c1-4-5(2)10-9-11-6(3-7(14)15)12-13(9)8(4)16/h3H2,1-2H3,(H,14,15)(H,10,11,12)
• InChIKey: UHGZVSLUJAYDGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07186478
• PubChem SID: 160980751
• PubChem CID: 3162001

CALCULATED PROPERTIES

• Acid pKa: 3.3769119
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7972746
• LogD (pH = 7.4): -2.1402001
• Log P: 1.3145351
• Molar Refractivity: 57.3657 cm^3
• Polarizability: 20.048111 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