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

• ChemBase ID: 122941
• Molecular Formular: C13H12N4O2
• Molecular Mass: 256.25998
• Monoisotopic Mass: 256.09602564
• SMILES: c12n(nc(n1)C)C(C=C(N2)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1=CC(c2ccccc2)n2c(N1)nc(n2)C
• InChI: InChI=1S/C13H12N4O2/c1-8-14-13-15-10(12(18)19)7-11(17(13)16-8)9-5-3-2-4-6-9/h2-7,11H,1H3,(H,18,19)(H,14,15,16)
• InChIKey: PSVHCRPSDNRPRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217294
• PubChem CID: 24217939

CALCULATED PROPERTIES

• Acid pKa: 3.9708686
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.05391333
• LogD (pH = 7.4): -1.5906621
• Log P: 1.4158411
• Molar Refractivity: 82.8942 cm^3
• Polarizability: 25.682129 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true