1-(2-methylphenyl)-3-(naphthalen-2-yl)triaz-1-ene

• ChemBase ID: 111353
• Molecular Formular: C17H15N3
• Molecular Mass: 261.3211
• Monoisotopic Mass: 261.1265975
• SMILES: Cc1ccccc1/N=N/Nc1ccc2ccccc2c1
• Canonical SMILES: Cc1ccccc1/N=N/Nc1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H15N3/c1-13-6-2-5-9-17(13)19-20-18-16-11-10-14-7-3-4-8-15(14)12-16/h2-12H,1H3,(H,18,19)
• InChIKey: LRBUXXNEYYTLBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-3-(naphthalen-2-yl)triaz-1-ene
• IUPAC Traditional name: 1-(2-methylphenyl)-3-(naphthalen-2-yl)triaz-1-ene
• Synonyms: o-TOLUENEAZO-2-NAPHTHYLAMINE

Database IDs

• PubChem SID: 162106507
• PubChem CID: 22011506

CALCULATED PROPERTIES

• Acid pKa: 19.040148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4227204
• LogD (pH = 7.4): 5.424876
• Log P: 5.4249134
• Molar Refractivity: 86.8747 cm^3
• Polarizability: 32.08486 Å^3
• Polar Surface Area: 36.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false