7-amino-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 309393
• Molecular Formular: C7H4F3N5O2
• Molecular Mass: 247.1341696
• Monoisotopic Mass: 247.03170905
• SMILES: n12c(nc(n1)C(F)(F)F)ncc(c2N)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2n(c1N)nc(n2)C(F)(F)F
• InChI: InChI=1S/C7H4F3N5O2/c8-7(9,10)5-13-6-12-1-2(4(16)17)3(11)15(6)14-5/h1H,11H2,(H,16,17)
• InChIKey: SGMHNPPOXHEFKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 7-amino-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 7-amino-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• CAS Number: 1211464-08-2
• MDL Number: MFCD15204066

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.15222578
• LogD (pH = 7.4): -1.6006001
• Log P: 1.383109
• Molar Refractivity: 60.4494 cm^3
• Polarizability: 16.802477 Å^3
• Polar Surface Area: 106.4 Å^2