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

• ChemBase ID: 309714
• Molecular Formular: C7H3F3N6
• Molecular Mass: 228.1341296
• Monoisotopic Mass: 228.03712879
• SMILES: n12c(nc(n1)C(F)(F)F)ncc(c2N)C#N
• Canonical SMILES: N#Cc1cnc2n(c1N)nc(n2)C(F)(F)F
• InChI: InChI=1S/C7H3F3N6/c8-7(9,10)5-14-6-13-2-3(1-11)4(12)16(6)15-5/h2H,12H2
• InChIKey: GHSUTSXPAIJGGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07657834

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0146192
• LogD (pH = 7.4): 1.0146194
• Log P: 1.0146194
• Molar Refractivity: 58.9148 cm^3
• Polarizability: 16.089212 Å^3
• Polar Surface Area: 92.89 Å^2