1-(1-Methyl-1H-1,2,4-triazol-5-yl)ethanone

Base Information

• Chemical Name: 1-(1-Methyl-1H-1,2,4-triazol-5-yl)ethanone
• CAS No.: 106535-28-8
• Molecular Formula: C₅H₇N₃O
• Molecular Weight: 125.13
• Hs Code.: 2933990090
• European Community (EC) Number: 800-598-0
• Mol file: 106535-28-8.mol

Synonyms:106535-28-8;1-(1-Methyl-1H-1,2,4-triazol-5-yl)ethanone;1-(2-METHYL-1,2,4-TRIAZOL-3-YL)ETHANONE;Ethanone, 1-(1-methyl-1H-1,2,4-triazol-5-yl)- (9CI);1-(1-methyl-1H-1,2,4-triazol-5-yl)ethan-1-one;Ethanone, 1-(1-methyl-1H-1,2,4-triazol-5-yl)-;SCHEMBL404126;MFCD09864474;AKOS006282340;AT12450;BS-36993;AM20080012;1-(2-Methyl -1,2,4-triazol-3-yl)ethanone;EN300-101905;Ethanone,1-(1-methyl-1H-1,2,4-triazol-5-yl)-(9ci)

Chemical Property of 1-(1-Methyl-1H-1,2,4-triazol-5-yl)ethanone

Chemical Property:

• Refractive Index: 1.586
• Boiling Point: 267.2 °C at 760 mmHg
• Flash Point: 115.4 °C
• PSA: 47.78000
• Density: 1.25 g/cm³
• LogP: 0.01770
• XLogP3: 0
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 125.058911855
• Heavy Atom Count: 9
• Complexity: 125

Purity/Quality:

97% ^*data from raw suppliers

1-(1-Methyl-1H-1,2,4-triazol-5-yl)ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=NC=NN1C

Technology Process of 1-(1-Methyl-1H-1,2,4-triazol-5-yl)ethanone

There total 2 articles about 1-(1-Methyl-1H-1,2,4-triazol-5-yl)ethanone 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-methyl-1H-1,2,4-triazole (6086-21-1) + N,N-dimethyl acetamide (127-19-5,116057-81-9) → 1-(1-methyl-1H-1,2,4-triazol-5-yl)ethanone (106535-28-8)

Guidance literature:

With n-butyllithium; Yield given. Multistep reaction; 1.) hexane, THF, 0 deg C, 15 min, 2.) hexane, THF, 0 deg C, 30 min;

DOI:10.1248/cpb.41.1226

Reference yield:

3-acetyl-1H-1,2,4-triazole (153334-29-3) + methyl iodide (74-88-4) → 3-acetyl-1-methyl-1H-1,2,4-triazole (153334-38-4) + 3-acetyl-4-methyl-1H-1,2,4-triazole (153334-40-8) + 1-(1-methyl-1H-1,2,4-triazol-5-yl)ethanone (106535-28-8)

Guidance literature:

With potassium hydroxide; In methanol; water; Product distribution; Ambient temperature; other 5-acyl-1,2,4-triazole and methylation reagent, var. solvent;

DOI:10.1248/cpb.41.1226

Reference yield:

indole-2,3-dione (91-56-5,1186480-61-4,84788-92-1) + 1-(1-methyl-1H-1,2,4-triazol-5-yl)ethanone (106535-28-8) → N-[1-(4-cyanobenzyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-2-(1-methyl-1H-1,2,4-triazol-5-yl)quinoline-4-carboxamide

Guidance literature:

Multi-step reaction with 2 steps

1: potassium hydroxide / water / 16 h / 40 °C

2: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / dimethyl sulfoxide / 20 °C

With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; potassium hydroxide; In water; dimethyl sulfoxide; 1: |Pfitzinger Quinoline Synthesis;

DOI:10.1002/cmdc.201600276

upstream raw materials:

1-methyl-1H-1,2,4-triazole

N,N-dimethyl acetamide

3-acetyl-1H-1,2,4-triazole

methyl iodide

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