4-benzyl-5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 4-benzyl-5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
• CAS No.: 721415-98-1
• Molecular Formula: C₁₅H₁₂FN₃S
• Molecular Weight: 285.345
• DSSTox Substance ID: DTXSID801327344
• ChEMBL ID: CHEMBL1400031
• Mol file: 721415-98-1.mol

Synonyms:4-benzyl-5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol;721415-98-1;4-Benzyl-5-(2-fluoro-phenyl)-4H-[1,2,4]triazole-3-thiol;4-benzyl-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione;MLS001196018;SMR000558612;4-benzyl-5-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione;CHEMBL1400031;BDBM52027;cid_2056018;DTXSID801327344;HMS2880D12;CCG-24021;STL280182;AKOS000117781;AKOS001679712;CS-0219522;EN300-04244;J-514484;Z56277138;3-(2-fluorophenyl)-4-(phenylmethyl)-1H-1,2,4-triazole-5-thione

Chemical Property of 4-benzyl-5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol

Chemical Property:

• Boiling Point: 398.1±52.0 °C(Predicted)
• PKA: 7.44±0.20(Predicted)
• Density: 1.29±0.1 g/cm3(Predicted)
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 285.07359673
• Heavy Atom Count: 20
• Complexity: 393

Purity/Quality:

99% ^*data from raw suppliers

4-Benzyl-5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CN2C(=NNC2=S)C3=CC=CC=C3F

Technology Process of 4-benzyl-5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol

There total 3 articles about 4-benzyl-5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol 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: 75.0%

C15H14FN3OS → 4-benzyl-5-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (721415-98-1)

Guidance literature:

With potassium hydroxide; In ethanol; for 6h;

DOI:10.1080/10426507.2019.1672692

Reference yield:

2-fluorobezohydrazide (446-24-2) → 4-benzyl-5-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (721415-98-1)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol / 3 h / Reflux

2: potassium hydroxide / ethanol / 6 h

With potassium hydroxide; In ethanol;

DOI:10.1080/10426507.2019.1672692

Reference yield:

Benzyl isothiocyanate (622-78-6) → 4-benzyl-5-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (721415-98-1)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol / 3 h / Reflux

2: potassium hydroxide / ethanol / 6 h

With potassium hydroxide; In ethanol;

DOI:10.1080/10426507.2019.1672692

upstream raw materials:

2-fluorobezohydrazide

Benzyl isothiocyanate