1-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)ethan-1-one

• ChemBase ID: 261874
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: c1(nnn(c1C)c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1nnn(c1C)c1ccccc1
• InChI: InChI=1S/C11H11N3O/c1-8-11(9(2)15)12-13-14(8)10-6-4-3-5-7-10/h3-7H,1-2H3
• InChIKey: IRULHKBULHXTIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10003293
• PubChem SID: 164317784
• PubChem CID: 15321452

CALCULATED PROPERTIES

• Acid pKa: 14.151873
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8212473
• LogD (pH = 7.4): 1.8212476
• Log P: 1.8212477
• Molar Refractivity: 57.9572 cm^3
• Polarizability: 22.032602 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.855

Product Information

• Purity: 95%