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

• ChemBase ID: 270327
• Molecular Formular: C9H8BrN3
• Molecular Mass: 238.08392
• Monoisotopic Mass: 236.99015927
• SMILES: n1c(n[nH]c1C)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1n[nH]c(n1)C
• InChI: InChI=1S/C9H8BrN3/c1-6-11-9(13-12-6)7-2-4-8(10)5-3-7/h2-5H,1H3,(H,11,12,13)
• InChIKey: OWYRSIQJIFJFIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11106644
• PubChem SID: 164326237
• PubChem CID: 43166757

CALCULATED PROPERTIES

• Acid pKa: 12.148343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9724638
• LogD (pH = 7.4): 2.972648
• Log P: 2.9726577
• Molar Refractivity: 66.3941 cm^3
• Polarizability: 21.053463 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 2.966

Product Information

• Purity: 95%