5-methyl-7-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 123106
• Molecular Formular: C13H12N4O2
• Molecular Mass: 256.25998
• Monoisotopic Mass: 256.09602564
• SMILES: c12n(C(C(=C(N1)C)C(=O)O)c1ccccc1)ncn2
• Canonical SMILES: CC1=C(C(=O)O)C(n2c(N1)ncn2)c1ccccc1
• InChI: InChI=1S/C13H12N4O2/c1-8-10(12(18)19)11(9-5-3-2-4-6-9)17-13(16-8)14-7-15-17/h2-7,11H,1H3,(H,18,19)(H,14,15,16)
• InChIKey: CKHQRZWOTGWYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-7-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 5-methyl-7-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• PubChem SID: 162217459
• PubChem CID: 24217949

CALCULATED PROPERTIES

• Acid pKa: 3.9840152
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30784705
• LogD (pH = 7.4): -1.9171792
• Log P: 0.9845423
• Molar Refractivity: 82.7828 cm^3
• Polarizability: 25.758802 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true