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

• ChemBase ID: 44074
• Molecular Formular: C12H12ClN3O
• Molecular Mass: 249.69618
• Monoisotopic Mass: 249.0668897
• SMILES: c1(nnn(c1C)Cc1ccc(Cl)cc1)C(=O)C
• Canonical SMILES: CC(=O)c1nnn(c1C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C12H12ClN3O/c1-8-12(9(2)17)14-15-16(8)7-10-3-5-11(13)6-4-10/h3-6H,7H2,1-2H3
• InChIKey: XNYJLMRHAZZUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10758100
• PubChem SID: 162048837
• PubChem CID: 25918887

CALCULATED PROPERTIES

• Acid pKa: 14.193426
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4918065
• LogD (pH = 7.4): 2.491807
• Log P: 2.491807
• Molar Refractivity: 77.9163 cm^3
• Polarizability: 25.012264 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 °C; 98°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%