N-(4-ethylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

Base Information

• Chemical Name: N-(4-ethylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• CAS No.: 525582-84-7
• Molecular Formula: C₁₉H₂₁N₅OS
• Molecular Weight: 367.475
• European Community (EC) Number: 649-128-4
• UNII: ZZ52US95LQ
• DSSTox Substance ID: DTXSID401029734
• Nikkaji Number: J2.951.272H
• Wikipedia: VUAA1
• Wikidata: Q6624995
• Mol file: 525582-84-7.mol

Synonyms:N-(4-ethylphenyl)-2-((4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)acetamide;VUAA1

Chemical Property of N-(4-ethylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

Chemical Property:

• PKA: 12.96±0.70(Predicted)
• Density: 1.25±0.1 g/cm3(Predicted)
• Storage Temp.: 2-8°C
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 367.14668148
• Heavy Atom Count: 26
• Complexity: 444

Purity/Quality:

97% ^*data from raw suppliers

VUAA1 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC)C3=CN=CC=C3

Technology Process of N-(4-ethylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

There total 5 articles about N-(4-ethylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide 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: 84.0%

4-ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol (26131-68-0) + α-chloro-N-(p-ethylphenyl)acetamide (20172-36-5) → N-(4-ethylphenyl)-2-((4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)acetamide (525582-84-7)

Guidance literature:

With caesium carbonate; In acetonitrile; for 16h;

Reference yield:

4-aminoethylbenzene (589-16-2) → N-(4-ethylphenyl)-2-((4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)acetamide (525582-84-7)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine / 2 h

2: caesium carbonate / acetonitrile / 16 h

With caesium carbonate; triethylamine; In acetonitrile;

DOI:10.1016/j.bmcl.2014.04.081

Reference yield:

Nicotinic acid hydrazide (553-53-7) → N-(4-ethylphenyl)-2-((4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)acetamide (525582-84-7)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 0.25 h / 150 °C / Microwave irradiation

1.2: 16 h / Reflux

2.1: caesium carbonate / acetonitrile / 16 h

With caesium carbonate; In acetonitrile;

DOI:10.1016/j.bmcl.2014.04.081

upstream raw materials:

4-ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol

α-chloro-N-(p-ethylphenyl)acetamide

methyl 3-pyridinecarboxylate

Nicotinic acid hydrazide