4-[3-(1H-imidazol-1-yl)phenyl]-4H-1,2,4-triazole

• ChemBase ID: 737062
• Molecular Formular: C11H9N5
• Molecular Mass: 211.22266
• Monoisotopic Mass: 211.08579531
• SMILES: n1(c2cc(n3cncc3)ccc2)cnnc1
• Canonical SMILES: n1ccn(c1)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C11H9N5/c1-2-10(15-5-4-12-7-15)6-11(3-1)16-8-13-14-9-16/h1-9H
• InChIKey: QJPXJZFGGZKABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.063751884
• LogD (pH = 7.4): 0.5066072
• Log P: 0.5391231
• Molar Refractivity: 82.171 cm^3
• Polarizability: 23.623035 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.39
• LOG S: -1.07
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 2