3-bromo-5-(4-methylphenyl)-1H-1,2,4-triazole

• ChemBase ID: 309276
• Molecular Formular: C9H8BrN3
• Molecular Mass: 238.08392
• Monoisotopic Mass: 236.99015927
• SMILES: n1c([nH]nc1Br)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(n1)Br
• InChI: InChI=1S/C9H8BrN3/c1-6-2-4-7(5-3-6)8-11-9(10)13-12-8/h2-5H,1H3,(H,11,12,13)
• InChIKey: RVSVRDDHPDHMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(4-methylphenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-bromo-5-(4-methylphenyl)-1H-1,2,4-triazole
• Synonyms: 3-bromo-5-(4-methylphenyl)-1H-1,2,4-triazole

Database IDs

• CAS Number: 1227465-72-6
• MDL Number: MFCD16556123

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1847377
• LogD (pH = 7.4): 3.0010026
• Log P: 3.187705
• Molar Refractivity: 67.1598 cm^3
• Polarizability: 21.16647 Å^3
• Polar Surface Area: 41.57 Å^2