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

• ChemBase ID: 261876
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: c1(nnn(c1C)c1ccc(cc1)C)C(=O)C
• Canonical SMILES: Cc1ccc(cc1)n1nnc(c1C)C(=O)C
• InChI: InChI=1S/C12H13N3O/c1-8-4-6-11(7-5-8)15-9(2)12(10(3)16)13-14-15/h4-7H,1-3H3
• InChIKey: JZNCZWHUBOFGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10003296
• PubChem SID: 164317786
• PubChem CID: 11790593

CALCULATED PROPERTIES

• Acid pKa: 14.151872
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3346686
• LogD (pH = 7.4): 2.3346689
• Log P: 2.334669
• Molar Refractivity: 62.9984 cm^3
• Polarizability: 23.795557 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.354

Product Information

• Purity: 95%