5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 117214
• Molecular Formular: C7H6F3N5
• Molecular Mass: 217.1512496
• Monoisotopic Mass: 217.05752988
• SMILES: n12c(nc(n1)C(F)(F)F)nc(cc2N)C
• Canonical SMILES: Cc1cc(N)n2c(n1)nc(n2)C(F)(F)F
• InChI: InChI=1S/C7H6F3N5/c1-3-2-4(11)15-6(12-3)13-5(14-15)7(8,9)10/h2H,11H2,1H3
• InChIKey: QRCPPCZBRATEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine; 5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Database IDs

• CAS Number: 380340-45-4
• MDL Number: MFCD02725409
• PubChem SID: 162101919
• PubChem CID: 2376946

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.361729
• LogD (pH = 7.4): 1.3617339
• Log P: 1.361734
• Molar Refractivity: 57.7847 cm^3
• Polarizability: 15.912566 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.22424

Product Information

• Purity: 95+%