3-[1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]aniline

• ChemBase ID: 820755
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)OC)c1cc(N)ccc1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1c1cccc(c1)N)C
• InChI: InChI=1S/C16H16N4O/c1-11-18-16(12-4-3-5-13(17)10-12)20(19-11)14-6-8-15(21-2)9-7-14/h3-10H,17H2,1-2H3
• InChIKey: LTHNUDYWNIXGPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]aniline
• IUPAC Traditional name: 3-[2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]aniline
• Synonyms: 3-[1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.907547
• LogD (pH = 7.4): 2.9112306
• Log P: 2.9112778
• Molar Refractivity: 94.4834 cm^3
• Polarizability: 32.225002 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -3.77
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3