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

• ChemBase ID: 231592
• Molecular Formular: C7H6F3N5
• Molecular Mass: 217.1512496
• Monoisotopic Mass: 217.05752988
• SMILES: c12nc(nn1c(cc(n2)N)C)C(F)(F)F
• Canonical SMILES: Nc1cc(C)n2c(n1)nc(n2)C(F)(F)F
• InChI: InChI=1S/C7H6F3N5/c1-3-2-4(11)12-6-13-5(7(8,9)10)14-15(3)6/h2H,1H3,(H2,11,12,13,14)
• InChIKey: JHLAEDYPMUOURZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03976130
• PubChem SID: 164287502
• PubChem CID: 2423937

CALCULATED PROPERTIES

• Acid pKa: 19.385405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.96893
• LogD (pH = 7.4): 1.96893
• Log P: 1.96893
• Molar Refractivity: 59.4031 cm^3
• Polarizability: 15.912283 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.209

Product Information

• Purity: 95%