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

• ChemBase ID: 249049
• Molecular Formular: C9H8BrN3
• Molecular Mass: 238.08392
• Monoisotopic Mass: 236.99015927
• SMILES: c1(c2c(Br)cccc2)n(cnn1)C
• Canonical SMILES: Brc1ccccc1c1nncn1C
• InChI: InChI=1S/C9H8BrN3/c1-13-6-11-12-9(13)7-4-2-3-5-8(7)10/h2-6H,1H3
• InChIKey: SKVSYSSOZDCPJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11983291
• PubChem SID: 164304959
• PubChem CID: 26316547

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.91127
• LogD (pH = 7.4): 1.9115199
• Log P: 1.9115231
• Molar Refractivity: 66.8501 cm^3
• Polarizability: 21.062332 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.584

Product Information

• Purity: 95%