3-(2-phenylethyl)-5-[2-(1H-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazole

• ChemBase ID: 441215
• Molecular Formular: C18H16N6
• Molecular Mass: 316.35984
• Monoisotopic Mass: 316.14364454
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)c1c(n2ncnc2)cccc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)c1ccccc1n1ncnc1
• InChI: InChI=1S/C18H16N6/c1-2-6-14(7-3-1)10-11-17-21-18(23-22-17)15-8-4-5-9-16(15)24-13-19-12-20-24/h1-9,12-13H,10-11H2,(H,21,22,23)
• InChIKey: FBDGSLJTEATAPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-5-[2-(1H-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-phenylethyl)-5-[2-(1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazole
• Synonyms: 3-(2-phenylethyl)-5-[2-(1H-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.326079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.664901
• LogD (pH = 7.4): 3.6184735
• Log P: 3.6656876
• Molar Refractivity: 105.5042 cm^3
• Polarizability: 35.85586 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -4.08
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5