N-[2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase ID: 471237
• Molecular Formular: C19H17F3N4O
• Molecular Mass: 374.3596896
• Monoisotopic Mass: 374.13544584
• SMILES: C(c1cc(c2nc(nnc2)NCCc2cc(OC)ccc2)ccc1)(F)(F)F
• Canonical SMILES: COc1cccc(c1)CCNc1nncc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O/c1-27-16-7-2-4-13(10-16)8-9-23-18-25-17(12-24-26-18)14-5-3-6-15(11-14)19(20,21)22/h2-7,10-12H,8-9H2,1H3,(H,23,25,26)
• InChIKey: KTQYRGIPKADRRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• Synonyms: N-[2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.766575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9877985
• LogD (pH = 7.4): 3.9879153
• Log P: 3.987917
• Molar Refractivity: 99.2941 cm^3
• Polarizability: 36.43443 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.84
• LOG S: -5.66
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 5