3-[(4-fluorobenzyl)thio]-1H-1,2,4-triazol-5-amine

Base Information

• Chemical Name: 3-[(4-fluorobenzyl)thio]-1H-1,2,4-triazol-5-amine
• CAS No.: 714203-98-2
• Molecular Formula: C9H9FN4S
• Molecular Weight: 224.262
• DSSTox Substance ID: DTXSID201327003
• ChEMBL ID: CHEMBL569683
• Mol file: 714203-98-2.mol

Synonyms:714203-98-2;3-[(4-fluorobenzyl)thio]-1H-1,2,4-triazol-5-amine;3-((4-Fluorobenzyl)thio)-1H-1,2,4-triazol-5-amine;5-[(4-fluorobenzyl)sulfanyl]-1H-1,2,4-triazol-3-amine;3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine;3-{[(4-fluorophenyl)methyl]sulfanyl}-1H-1,2,4-triazol-5-amine;5-[(4-fluorobenzyl)thio]-1H-1,2,4-triazol-3-amine;5-((4-Fluorobenzyl)thio)-1H-1,2,4-triazol-3-amine;MLS001000684;CHEMBL569683;DTXSID201327003;HMS2837K18;MFCD06001546;STK233061;AKOS002154338;AKOS002265769;AKOS005420884;NS-02779;SMR000498143;CS-0366842;AP-853/42991855;SR-01000288262;SR-01000288262-1

Chemical Property of 3-[(4-fluorobenzyl)thio]-1H-1,2,4-triazol-5-amine

Chemical Property:

• Melting Point: 123 - 125 °C (chloroform)
• PSA: 92.89000
• LogP: 2.39950
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 224.05319564
• Heavy Atom Count: 15
• Complexity: 199

Purity/Quality:

98%min ^*data from raw suppliers

5-{[(4-Fluorophenyl)methyl]sulfanyl}-2H-1,2,4-triazol-3-amine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1CSC2=NNC(=N2)N)F

Technology Process of 3-[(4-fluorobenzyl)thio]-1H-1,2,4-triazol-5-amine

There total 4 articles about 3-[(4-fluorobenzyl)thio]-1H-1,2,4-triazol-5-amine 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: 78.0%

3-amino-1H-1,2,4-triazole-5-thiol (118025-46-0,118025-48-2,118025-49-3,118025-50-6,118025-51-7) + 1-chloromethyl-4-fluorobenzene (352-11-4) → 5-((4-fluorobenzyl)thio)-4H-1,2,4-triazol-3-amine (714203-98-2)

Guidance literature:

With sodium carbonate; sodium iodide; In acetone; at 60 ℃;

DOI:10.1021/acs.jmedchem.9b00113

Reference yield: 46.9%

5-amino-3-mercapto-4H-[1,2,4]triazole (16691-43-3) + 4-Fluorobenzyl bromide (459-46-1) → 5-((4-fluorobenzyl)thio)-4H-1,2,4-triazol-3-amine (714203-98-2)

Guidance literature:

With sodium hydroxide; In ethanol; water; at 75 ℃; for 0.333333h;

DOI:10.1016/j.bmc.2016.11.013

Reference yield: 46.9%

4-Fluorobenzyl bromide (459-46-1) + 3-amino-1H-1,2,4-triazole-5-thiol (118025-46-0,118025-48-2,118025-49-3,118025-50-6,118025-51-7) → 5-((4-fluorobenzyl)thio)-4H-1,2,4-triazol-3-amine (714203-98-2)

Guidance literature:

With sodium hydroxide; In ethanol; at 75 ℃; for 0.333333h;

DOI:10.1021/ml400034m

upstream raw materials:

4-Fluorobenzyl bromide

3-amino-1H-1,2,4-triazole-5-thiol

5-amino-3-mercapto-4H-[1,2,4]triazole

1-chloromethyl-4-fluorobenzene

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