4-{3-[(E)-2-phenylethenyl]phenyl}-4H-1,2,4-triazole

• ChemBase ID: 372987
• Molecular Formular: C16H13N3
• Molecular Mass: 247.29452
• Monoisotopic Mass: 247.11094743
• SMILES: n1(cnnc1)c1cc(/C=C/c2ccccc2)ccc1
• Canonical SMILES: c1ccc(cc1)/C=C/c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C16H13N3/c1-2-5-14(6-3-1)9-10-15-7-4-8-16(11-15)19-12-17-18-13-19/h1-13H/b10-9+
• InChIKey: HJHFTQUIGMRBPN-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(E)-2-phenylethenyl]phenyl}-4H-1,2,4-triazole
• IUPAC Traditional name: 4-{3-[(E)-2-phenylethenyl]phenyl}-1,2,4-triazole
• Synonyms: 4-{3-[(E)-2-phenylvinyl]phenyl}-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.115664
• LogD (pH = 7.4): 3.115798
• Log P: 3.1157997
• Molar Refractivity: 89.6774 cm^3
• Polarizability: 29.786808 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.94
• LOG S: -4.37
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3