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

• ChemBase ID: 44086
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: c1(nnn(c1C)Cc1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1nnn(c1C)Cc1ccccc1
• InChI: InChI=1S/C12H13N3O/c1-9-12(10(2)16)13-14-15(9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
• InChIKey: CSYWJMQGCVHNCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-benzyl-5-methyl-1,2,3-triazol-4-yl)ethanone
• Synonyms: 1-(1-Benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-1-ethanone; 1-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-1-ethanone 95%

Database IDs

• CAS Number: 133992-60-6
• MDL Number: MFCD06797394
• PubChem SID: 162048849
• PubChem CID: 2764583

CALCULATED PROPERTIES

• Acid pKa: 14.193426
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8877617
• LogD (pH = 7.4): 1.8877622
• Log P: 1.8877623
• Molar Refractivity: 73.1115 cm^3
• Polarizability: 23.12136 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 92 °C; 91-92°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%