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

• ChemBase ID: 38031
• Molecular Formular: C8H10F2N4O2
• Molecular Mass: 232.1874064
• Monoisotopic Mass: 232.07718202
• SMILES: c12n(nc(n1)C(=O)O)C(CC(N2)C)C(F)F
• Canonical SMILES: CC1CC(C(F)F)n2c(N1)nc(n2)C(=O)O
• InChI: InChI=1S/C8H10F2N4O2/c1-3-2-4(5(9)10)14-8(11-3)12-6(13-14)7(15)16/h3-5H,2H2,1H3,(H,15,16)(H,11,12,13)
• InChIKey: XYHOJJYLZCLYCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(difluoromethyl)-5-methyl-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 7-(difluoromethyl)-5-methyl-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 7-(Difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid; 7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• CAS Number: 664992-04-5
• MDL Number: MFCD02243922
• PubChem SID: 161001338
• PubChem CID: 5740507

CALCULATED PROPERTIES

• Acid pKa: 3.525995
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1153454
• LogD (pH = 7.4): -2.5505292
• Log P: 0.86122924
• Molar Refractivity: 62.2655 cm^3
• Polarizability: 18.02915 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false