4-[(3-phenylphenyl)methyl]-4H-1,2,4-triazole

• ChemBase ID: 329768
• Molecular Formular: C15H13N3
• Molecular Mass: 235.28382
• Monoisotopic Mass: 235.11094743
• SMILES: n1(cnnc1)Cc1cc(c2ccccc2)ccc1
• Canonical SMILES: c1ccc(cc1)c1cccc(c1)Cn1cnnc1
• InChI: InChI=1S/C15H13N3/c1-2-6-14(7-3-1)15-8-4-5-13(9-15)10-18-11-16-17-12-18/h1-9,11-12H,10H2
• InChIKey: PUMMIHVJPIKYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-phenylphenyl)methyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-[(3-phenylphenyl)methyl]-1,2,4-triazole
• Synonyms: 4-(biphenyl-3-ylmethyl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.489442
• LogD (pH = 7.4): 2.4896955
• Log P: 2.4896986
• Molar Refractivity: 73.8745 cm^3
• Polarizability: 28.639084 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: 2.42
• LOG S: -2.99
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3