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

Base Information

• Chemical Name: 5-(4-fluorophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
• CAS No.: 138417-35-3
• Molecular Formula: C9H8FN3S
• Molecular Weight: 209.247
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID00359606
• Wikidata: Q82140888
• Mol file: 138417-35-3.mol

Synonyms:138417-35-3;5-(4-fluorophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol;5-(4-Fluoro-phenyl)-4-methyl-4H-[1,2,4]triazole-3-thiol;3-(4-fluorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thiol;5-(4-fluorophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione;SCHEMBL392037;DTXSID00359606;APKMKRLELRQWEB-UHFFFAOYSA-N;MFCD01940414;STK231208;AKOS000100106;FS-1824;BB 0217218;CS-0151208;FT-0678571;EN300-06052;D82171;AK-245/12258001;SR-01000269193;SR-01000269193-1;Z56915909

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

Chemical Property:

• Vapor Pressure: 0.00871mmHg at 25°C
• Boiling Point: 266.3oC at 760 mmHg
• PKA: 8.54±0.20(Predicted)
• Flash Point: 114.9oC
• PSA: 69.51000
• Density: 1.38g/cm3
• LogP: 1.90990
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 209.04229660
• Heavy Atom Count: 14
• Complexity: 271

Purity/Quality:

98%min ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=NNC1=S)C2=CC=C(C=C2)F

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

There total 4 articles about 5-(4-fluorophenyl)-4-methyl-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: 68.0%

1-(4-fluorobenzoyl)-4-methylthiosemicarbazide (154106-08-8) → 5-(4-fluorophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (138417-35-3)

Guidance literature:

With sodium hydrogencarbonate; for 24h; Heating;

Reference yield:

4-fluorobenzoyl hydrazide (456-06-4) + methyl thioisocyanate (556-61-6) → 5-(4-fluorophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (138417-35-3)

Guidance literature:

4-fluorobenzoyl hydrazide; methyl thioisocyanate; In ethanol; at 80 ℃; for 3h;

With sodium hydroxide; at 100 ℃; for 4h;

DOI:10.3390/molecules26226948

Reference yield:

4-fluorobenzoyl hydrazide (456-06-4) → 5-(4-fluorophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (138417-35-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 67 percent / tetrahydrofuran / 2 h / Heating

2: 68 percent / 1M aq. NaHCO₃ / 24 h / Heating

With sodium hydrogencarbonate; In tetrahydrofuran;

upstream raw materials:

1-(4-fluorobenzoyl)-4-methylthiosemicarbazide

4-fluorobenzoyl chloride

4-fluorobenzoyl hydrazide

methyl thioisocyanate

Downstream raw materials:

(6R,7R)-7-Amino-3-[5-(4-fluoro-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-methoxyimino]-acetylamino}-3-[5-(4-fluoro-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid