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

• ChemBase ID: 261878
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: c1(nnn(c1C)c1cc(Cl)ccc1)C(=O)C
• Canonical SMILES: Clc1cccc(c1)n1nnc(c1C)C(=O)C
• InChI: InChI=1S/C11H10ClN3O/c1-7-11(8(2)16)13-14-15(7)10-5-3-4-9(12)6-10/h3-6H,1-2H3
• InChIKey: LABPIJKUOMAUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10003319
• PubChem SID: 164317788
• PubChem CID: 24274795

CALCULATED PROPERTIES

• Acid pKa: 14.151835
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.425292
• LogD (pH = 7.4): 2.4252923
• Log P: 2.4252923
• Molar Refractivity: 62.762 cm^3
• Polarizability: 23.913992 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.589

Product Information

• Purity: 95%