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

• ChemBase ID: 316667
• Molecular Formular: C13H15F3N4
• Molecular Mass: 284.2802096
• Monoisotopic Mass: 284.12488116
• SMILES: c1(nc(n[nH]1)c1cc(C(N(C)C)C)ccc1)C(F)(F)F
• Canonical SMILES: CN(C(c1cccc(c1)c1n[nH]c(n1)C(F)(F)F)C)C
• InChI: InChI=1S/C13H15F3N4/c1-8(20(2)3)9-5-4-6-10(7-9)11-17-12(19-18-11)13(14,15)16/h4-8H,1-3H3,(H,17,18,19)
• InChIKey: BMDRKRXMOHTSQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.901712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4698783
• LogD (pH = 7.4): 1.6235678
• Log P: 1.7281641
• Molar Refractivity: 82.743 cm^3
• Polarizability: 26.4559 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -2.68
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4