methyl({[4-phenyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]methyl})amine

• ChemBase ID: 117055
• Molecular Formular: C11H11F3N4
• Molecular Mass: 256.2270496
• Monoisotopic Mass: 256.09358103
• SMILES: c1(n(c(nn1)CNC)c1ccccc1)C(F)(F)F
• Canonical SMILES: CNCc1nnc(n1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C11H11F3N4/c1-15-7-9-16-17-10(11(12,13)14)18(9)8-5-3-2-4-6-8/h2-6,15H,7H2,1H3
• InChIKey: JHZIREIKRXUUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-phenyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]methyl})amine
• IUPAC Traditional name: methyl({[4-phenyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl})amine
• Synonyms: N-methyl-1-[4-phenyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]methanamine hydrocloride

Database IDs

• PubChem SID: 162107098
• PubChem CID: 52903786

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0146837
• LogD (pH = 7.4): 0.67990047
• Log P: 1.1235
• Molar Refractivity: 72.2485 cm^3
• Polarizability: 22.82729 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.40476

Product Information

• Purity: 95%
• Salt Data: HCl