N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide

Base Information

• Chemical Name: N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide
• CAS No.: 5977-82-2
• Molecular Formula: C22H23FN4OS
• Molecular Weight: 184.099
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID90409881
• Wikidata: Q82215889
• Mol file: 5977-82-2.mol

Synonyms:5977-82-2;N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide;DTXSID90409881

Chemical Property of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 88.60000
• Density: 1.31g/cm³
• LogP: 5.26370
• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 410.15766071
• Heavy Atom Count: 29
• Complexity: 533

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC=C(C=C3)F)CNC(=O)C4CCC4

Technology Process of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide

There total 6 articles about N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide 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: 100.0%

benzonitrile (100-47-0) → selenobenzamide (5977-82-2)

Guidance literature:

benzonitrile; With woollins’ reagent; In toluene; for 4h; Heating;

With water; In toluene; for 1h;

DOI:10.1021/ol062053c

Reference yield: 72.0%

benzonitrile (100-47-0) + potassium 4-methylbenzenecarboselenoate → selenobenzamide (5977-82-2)

Guidance literature:

With boron trifluoride diethyl etherate; In tetrahydrofuran; at 0 ℃; for 5h;

DOI:10.1246/cl.1998.1287

Reference yield: 26.0%

2,6-dimethyl-4-phenyl-6H-1,3,5-oxaselenazine → selenobenzamide (5977-82-2) + 3-Methyl-5-phenyl-3H-[1,2,4]diselenazole + 2-Methyl-4,6-diphenyl-2H-[1,3,5]selenadiazine

Guidance literature:

With boron trifluoride diethyl etherate; In dichloromethane; at 20 ℃; for 2.5h;

DOI:10.1246/bcsj.74.511

upstream raw materials:

benzonitrile

ethanol

ammonia

benzamide

Downstream raw materials:

2,5-diphenyl-3,4-diazaselenophene

N-(phenylselenocarbonyl) piperidine

N-(phenylmethyl)benzenecarboselenoamide

4-Dimethylamino-4-methyl-2-phenyl-1-selena-3-azabuta-1,3-diene

Refernces

• 1、 Chen, Yahong,Tian, Fengshou,Song, Maoping,Lu, Shiwei. "Facile synthesis of selenocarboxamides from nitriles using Se/CO/H 2O under atmospheric pressure". . p. 211 - 214. Retrieved 2008.
• 2、 Al-Rubaie, Ali Z.,Al-Jadaan, Shaker A.S.,Muslim, Salah K.,Saeed, Eman A.,Ali, Eman T.,Al-Hasani, Amer K.J.,Al-Salman, Hussien N.K.,Al-Fadal, Sabaa A.M.. "Synthesis, characterization and antibacterial activity of some new ferrocenyl selenazoles and 3,5-diferrocenyl-1,2,4-selenadiazole". . p. 43 - 47. Retrieved 2014/12/11.