(1E)-1-(4-bromophenyl)-3-(4-methylphenyl)triaz-1-ene

• ChemBase ID: 310813
• Molecular Formular: C13H12BrN3
• Molecular Mass: 290.15848
• Monoisotopic Mass: 289.0214594
• SMILES: N(=N\c1ccc(Br)cc1)/Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N/N=N/c1ccc(cc1)Br
• InChI: InChI=1S/C13H12BrN3/c1-10-2-6-12(7-3-10)15-17-16-13-8-4-11(14)5-9-13/h2-9H,1H3,(H,15,16)
• InChIKey: SJJFNJPZHOPZAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-1-(4-bromophenyl)-3-(4-methylphenyl)triaz-1-ene
• IUPAC Traditional name: (1E)-1-(4-bromophenyl)-3-(4-methylphenyl)triaz-1-ene
• Synonyms: (1E)-1-(4-bromophenyl)-3-(4-methylphenyl)triaz-1-ene

Database IDs

• CAS Number: 22715-74-8
• MDL Number: MFCD00638810

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.204188
• LogD (pH = 7.4): 5.2041893
• Log P: 5.2041893
• Molar Refractivity: 78.0473 cm^3
• Polarizability: 27.203072 Å^3
• Polar Surface Area: 36.75 Å^2