1-[1-(3-bromophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-one

• ChemBase ID: 261877
• Molecular Formular: C11H10BrN3O
• Molecular Mass: 280.1206
• Monoisotopic Mass: 279.00072396
• SMILES: c1(nnn(c1C)c1cc(Br)ccc1)C(=O)C
• Canonical SMILES: Brc1cccc(c1)n1nnc(c1C)C(=O)C
• InChI: InChI=1S/C11H10BrN3O/c1-7-11(8(2)16)13-14-15(7)10-5-3-4-9(12)6-10/h3-6H,1-2H3
• InChIKey: XWEFBKDTBQQRPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-bromophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(3-bromophenyl)-5-methyl-1,2,3-triazol-4-yl]ethanone
• Synonyms: 1-[1-(3-bromophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-one

Database IDs

• MDL Number: MFCD12116274
• PubChem SID: 164317787
• PubChem CID: 43671090

CALCULATED PROPERTIES

• Acid pKa: 14.151844
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.59
• LogD (pH = 7.4): 2.5900002
• Log P: 2.5900004
• Molar Refractivity: 65.58 cm^3
• Polarizability: 24.835257 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.739

Product Information

• Purity: 95%