N-{2-[4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}aniline

• ChemBase ID: 732521
• Molecular Formular: C16H15ClN4
• Molecular Mass: 298.7701
• Monoisotopic Mass: 298.09852418
• SMILES: n1(c(nnc1)CCNc1ccccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1cnnc1CCNc1ccccc1
• InChI: InChI=1S/C16H15ClN4/c17-13-6-8-15(9-7-13)21-12-19-20-16(21)10-11-18-14-4-2-1-3-5-14/h1-9,12,18H,10-11H2
• InChIKey: MINWOSVEPLYTRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}aniline
• IUPAC Traditional name: N-{2-[4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethyl}aniline
• Synonyms: N-{2-[4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.814512
• LogD (pH = 7.4): 2.8864355
• Log P: 2.8874338
• Molar Refractivity: 97.8602 cm^3
• Polarizability: 32.725475 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.55
• LOG S: -4.41
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5