1-(4-Nitrophenyl)-2-(1,2,4-triazol-1-yl)ethanone

Base Information

• Chemical Name: 1-(4-Nitrophenyl)-2-(1,2,4-triazol-1-yl)ethanone
• CAS No.: 139370-88-0
• Molecular Formula: C10H8N4O3
• Molecular Weight: 232.199
• DSSTox Substance ID: DTXSID00360999
• Wikidata: Q82143072
• ChEMBL ID: CHEMBL1946351
• Mol file: 139370-88-0.mol

Synonyms:1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)ethanone;CHEMBL1946351;139370-88-0;Ethanone, 1-(4-nitrophenyl)-2-(1H-1,2,4-triazol-1-yl)-;Oprea1_084919;SCHEMBL10247588;DTXSID00360999;BDBM50363626;AKOS005900154

Chemical Property of 1-(4-Nitrophenyl)-2-(1,2,4-triazol-1-yl)ethanone

Chemical Property:

• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 232.05964013
• Heavy Atom Count: 17
• Complexity: 296

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)CN2C=NC=N2)[N+](=O)[O-]

Technology Process of 1-(4-Nitrophenyl)-2-(1,2,4-triazol-1-yl)ethanone

There total 1 articles about 1-(4-Nitrophenyl)-2-(1,2,4-triazol-1-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:

(4-nitrophenyl)ethanone (100-19-6) → 1-(4-nitrophenyl)-2-(1H-1,2,4-triazol-1-yl)-ethanone (139370-88-0)

Guidance literature:

Multi-step reaction with 2 steps

1: bromine / chloroform / 16 h / 0 - 20 °C

2: triethylamine / chloroform / 48 h / 20 °C

With bromine; triethylamine; In chloroform;

DOI:10.3184/174751914X14107905836359

Reference yield: 78.0%

2,4-dichlorobenzaldeyhde (874-42-0) + 1-(4-nitrophenyl)-2-(1H-1,2,4-triazol-1-yl)-ethanone (139370-88-0) → 1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)-3-(2,4-dichlorophenyl)-2-propenone

Guidance literature:

With piperidine; acetic acid; In benzene; Heating;

Reference yield: 72.0%

α-bromoacetophenone (70-11-1) + 1-(4-nitrophenyl)-2-(1H-1,2,4-triazol-1-yl)-ethanone (139370-88-0) → 1-(4'-Nitrophenacyl)-4-phenacyl-1,2,4-triazolium bromide

Guidance literature:

With sodium ethanolate; In ethanol; acetone; for 8h; Heating;

upstream raw materials:

(4-nitrophenyl)ethanone

Downstream raw materials:

4-[(Z)-3-(4-Nitro-phenyl)-3-oxo-2-[1,2,4]triazol-1-yl-propenyl]-benzaldehyde

C₁₈H₁₄N₄O₄

C₁₈H₁₄N₄O₄

C₁₈H₁₃N₅O₆

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