1-(3-Methylphenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

Base Information

• Chemical Name: 1-(3-Methylphenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• CAS No.: 114371-31-2
• Molecular Formula: C11H11N3O
• Molecular Weight: 201.228
• DSSTox Substance ID: DTXSID10559115
• Wikidata: Q82441687
• Mol file: 114371-31-2.mol

Synonyms:114371-31-2;SCHEMBL10560674;DTXSID10559115;1-(3-Methylphenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

Chemical Property of 1-(3-Methylphenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

Chemical Property:

• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 201.090211983
• Heavy Atom Count: 15
• Complexity: 232

Purity/Quality:

99.90% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)C(=O)CN2C=NC=N2

Technology Process of 1-(3-Methylphenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

There total 1 articles about 1-(3-Methylphenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

1,2,4-Triazole (288-88-0) + 2-bromo-3'-methylacetophenone (51012-64-7) → 1-(3-methylphenyl)-2-(1H-1,2,4-triazol-1-yl)-ethanone (114371-31-2)

Guidance literature:

With triethylamine; In acetone; at 20 ℃; for 0.5h;

DOI:10.1016/j.jorganchem.2006.02.035

Reference yield: 62.0%

N-methylhydroxyamine hydrochloride (4229-44-1) + 1-(3-methylphenyl)-2-(1H-1,2,4-triazol-1-yl)-ethanone (114371-31-2) → N-<1-(3-methylphenyl)-2-(1H-1,2,4-triazol-1-yl)ethylidene>methanamine N-oxide (119393-55-4,114371-25-4)

Guidance literature:

With sodium acetate; In ethanol; for 48h; Ambient temperature;

Reference yield: 40.2%

ferrocenecarboxaldehyde (12093-10-6) + 1-(3-methylphenyl)-2-(1H-1,2,4-triazol-1-yl)-ethanone (114371-31-2) → 1-ferrocenyl-3-(3-methylphenyl)-2-(1H-1,2,4-triazol-1-yl)-prop-2-en-1-one

Guidance literature:

With piperidine; acetic acid; In toluene; byproducts: H2O; under N2 atm.; to stirred soln. of ligand, ferrocenecarboxaldehyde in dry toluene added five drops of piperidine and 5 drops of glacial acetic acid at room temp.; mixt. heated to reflux; kept at this temp. for 4-6 h,while water evapd. off; toluene evapd. off; residue purified by chromy. on silica gel (ethyl acetate/petroleum ether as eluent); elem. anal.;

DOI:10.1016/j.jorganchem.2006.02.035

upstream raw materials:

1,2,4-Triazole

2-bromo-3'-methylacetophenone

Downstream raw materials:

N-<1-(3-methylphenyl)-2-(1H-1,2,4-triazol-1-yl)ethylidene>methanamine N-oxide