N-[(5-fluoro-2-methylphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase ID: 544196
• Molecular Formular: C18H14F4N4
• Molecular Mass: 362.3241728
• Monoisotopic Mass: 362.11545935
• SMILES: C(c1ccc(c2nc(nnc2)NCc2c(ccc(c2)F)C)cc1)(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1)CNc1nncc(n1)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C18H14F4N4/c1-11-2-7-15(19)8-13(11)9-23-17-25-16(10-24-26-17)12-3-5-14(6-4-12)18(20,21)22/h2-8,10H,9H2,1H3,(H,23,25,26)
• InChIKey: IJKQYOYRNHVQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-2-methylphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[(5-fluoro-2-methylphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• Synonyms: N-(5-fluoro-2-methylbenzyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.876127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5129337
• LogD (pH = 7.4): 4.513047
• Log P: 4.51305
• Molar Refractivity: 93.3335 cm^3
• Polarizability: 33.634964 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.86
• LOG S: -6.36
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4