2,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 31826
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: n12c(nc(n2)C)ncc(c1C)C(=O)O
• Canonical SMILES: Cc1c(cnc2n1nc(n2)C)C(=O)O
• InChI: InChI=1S/C8H8N4O2/c1-4-6(7(13)14)3-9-8-10-5(2)11-12(4)8/h3H,1-2H3,(H,13,14)
• InChIKey: QCFVEWTUXVBYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 2,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 2,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD09439067
• PubChem SID: 160995133
• PubChem CID: 16653147

CALCULATED PROPERTIES

• Acid pKa: 3.4802763
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3823189
• LogD (pH = 7.4): -2.7935128
• Log P: 0.63066167
• Molar Refractivity: 60.6352 cm^3
• Polarizability: 17.502182 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false