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

• ChemBase ID: 529014
• Molecular Formular: C15H13N3
• Molecular Mass: 235.28382
• Monoisotopic Mass: 235.11094743
• SMILES: n1(c2cc(c3ccc(cc3)C)ccc2)cnnc1
• Canonical SMILES: Cc1ccc(cc1)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C15H13N3/c1-12-5-7-13(8-6-12)14-3-2-4-15(9-14)18-10-16-17-11-18/h2-11H,1H3
• InChIKey: DYAANROSGMYSFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9364696
• LogD (pH = 7.4): 2.9366038
• Log P: 2.9366055
• Molar Refractivity: 84.4 cm^3
• Polarizability: 29.360935 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.04
• LOG S: -3.52
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2