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

• ChemBase ID: 640678
• Molecular Formular: C17H14N6
• Molecular Mass: 302.33326
• Monoisotopic Mass: 302.12799448
• SMILES: n1c([nH]nc1Cc1ccccc1)c1cc(n2cnnc2)ccc1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C17H14N6/c1-2-5-13(6-3-1)9-16-20-17(22-21-16)14-7-4-8-15(10-14)23-11-18-19-12-23/h1-8,10-12H,9H2,(H,20,21,22)
• InChIKey: PIAKOWBLIILRIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.901152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.594987
• LogD (pH = 7.4): 2.481637
• Log P: 2.5968595
• Molar Refractivity: 111.532 cm^3
• Polarizability: 34.09248 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.45
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4