3-(2-bromophenyl)-5-methyl-4H-1,2,4-triazole

• ChemBase ID: 275831
• Molecular Formular: C9H8BrN3
• Molecular Mass: 238.08392
• Monoisotopic Mass: 236.99015927
• SMILES: c1(nnc([nH]1)C)c1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1c1nnc([nH]1)C
• InChI: InChI=1S/C9H8BrN3/c1-6-11-9(13-12-6)7-4-2-3-5-8(7)10/h2-5H,1H3,(H,11,12,13)
• InChIKey: JAQOQUJKQHCSOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11215056
• PubChem SID: 164331741
• PubChem CID: 43166764

CALCULATED PROPERTIES

• Acid pKa: 10.35517
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8097715
• LogD (pH = 7.4): 1.8104737
• Log P: 1.8109118
• Molar Refractivity: 66.3941 cm^3
• Polarizability: 21.063227 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.048

Product Information

• Purity: 95%