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

• ChemBase ID: 34391
• Molecular Formular: C7H6F3N5
• Molecular Mass: 217.1512496
• Monoisotopic Mass: 217.05752988
• SMILES: n1c(nc2n1c(cc(n2)C)C(F)(F)F)N
• Canonical SMILES: Cc1nc2nc(nn2c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H6F3N5/c1-3-2-4(7(8,9)10)15-6(12-3)13-5(11)14-15/h2H,1H3,(H2,11,14)
• InChIKey: OVLITKPSPAIUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 339201-69-3
• MDL Number: MFCD00472946
• PubChem SID: 160997698
• PubChem CID: 7341290

CALCULATED PROPERTIES

• Acid pKa: 14.821909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9916082
• LogD (pH = 7.4): 0.9916321
• Log P: 0.99163246
• Molar Refractivity: 58.694 cm^3
• Polarizability: 15.906656 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false