4-amino-5-(trifluoromethyl)-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 4-amino-5-(trifluoromethyl)-4H-1,2,4-triazole-3-thiol
• CAS No.: 24848-20-2
• Molecular Formula: C3H3F3N4S
• Molecular Weight: 184.145
• Hs Code.: 2933990090
• European Community (EC) Number: 671-498-0
• NSC Number: 156613
• DSSTox Substance ID: DTXSID20381707
• Nikkaji Number: J1.524.834C
• Mol file: 24848-20-2.mol

Synonyms:24848-20-2;4-amino-5-(trifluoromethyl)-4H-1,2,4-triazole-3-thiol;4-Amino-5-trifluoromethyl-4H-[1,2,4]triazole-3-thiol;4-amino-5-trifluoromethyl-4h-1,2,4-triazole-3-thiol;4-amino-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione;4-amino-5-(trifluoromethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione;MFCD00101076;4-amino-3-mercapto-5-(trifluoromethyl)-4h-1,2,4-triazole;4-amino-5-(trifluoromethyl)-1,2,4-triazole-3-thiol;NSC156613;CINAMETICACID;SCHEMBL2550894;DTXSID20381707;CTUZXHZTENNONS-UHFFFAOYSA-N;STK300341;STK649513;AKOS000273147;AKOS005580170;FS-1249;NSC-156613;FT-0617532;EN300-03103;AF-399/25039002;4-Amino-5-mercapto-3-(trifluoromethyl)-s-triazole;Z56824188;F0820-0460;4-Amino-5-trifluoromethyl-4H-[1,2,4]-triazole-3-thiol;4-Amino-3-(trifluoromethyl)-4H-1,2,4-triazole-5(1H)-thione;4-Amino-2,4-dihydro-5-(trifluoromethyl)-3H-1,2,4-triazole-3-thione

Chemical Property of 4-amino-5-(trifluoromethyl)-4H-1,2,4-triazole-3-thiol

Chemical Property:

• Vapor Pressure: 6.12mmHg at 25°C
• Melting Point: 142-144
• Refractive Index: 1.642
• Boiling Point: 140.5 °C at 760 mmHg
• Flash Point: 38.8 °C
• PSA: 95.53000
• Density: 2 g/cm³
• LogP: 0.88060
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 184.00305177
• Heavy Atom Count: 11
• Complexity: 221

Purity/Quality:

98%min ^*data from raw suppliers

4-Amino-5-(trifluoromethyl)-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: C1(=NNC(=S)N1N)C(F)(F)F
• General Description: 4-Amino-5-trifluoromethyl-4H-1,2,4-triazole-3-thiol is a key intermediate used in the synthesis of novel trifluoromethyl-substituted 1,2,4-triazole Mannich bases with demonstrated fungicidal and herbicidal activities. These derivatives exhibit superior efficacy against fungal pathogens compared to commercial fungicides, suggesting their potential as promising agrochemical candidates. 4-AMINO-5-TRIFLUOROMETHYL-4H-1,2,4-TRIAZOLE-3-THIOL's role in forming biologically active structures highlights its significance in the development of new crop protection agents.

Technology Process of 4-amino-5-(trifluoromethyl)-4H-1,2,4-triazole-3-thiol

There total 4 articles about 4-amino-5-(trifluoromethyl)-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: 85.0%

Thiocarbohydrazide (2231-57-4) + trifluoroacetic acid (76-05-1) → 4-amino-5-trifluoromethyl-4H-1,2,4-triazole-3-thiol (24848-20-2)

Guidance literature:

In water; for 5h; Reflux;

DOI:10.1016/j.jfluchem.2011.12.015

Reference yield: 76.0%

Thiocarbohydrazide (2231-57-4) + trifluoroacetic acid (76-05-1) → 4-amino-2,4-dihydro-5-trifluoromethyl-3H-1,2,4-triazole-3-thione (24848-20-2)

Guidance literature:

for 4h; Heating;

DOI:10.1023/B:COHC.0000037320.27881.27

Reference yield:

potassium trifluoroacetyldithiocarbazate → 4-amino-5-trifluoromethyl-4H-1,2,4-triazole-3-thiol (24848-20-2)

Guidance literature:

With hydrazine hydrate; Reflux;

DOI:10.3906/kim-1504-13

upstream raw materials:

Thiocarbohydrazide

trifluoroacetic acid

Downstream raw materials:

2-(((3-mercapto-5-(trifluoromethyl)-4H-1,2,4-triazol-4-yl)imino)methyl)phenol

Refernces

Synthesis and biological activity of some novel trifluoromethyl-substituted 1,2,4-triazole and bis(1,2,4-Triazole) mannich bases containing piperazine rings

10.1021/jf100300a

This research aims to develop new agrochemicals with enhanced fungicidal and herbicidal activities. The study synthesizes a series of novel trifluoromethyl-substituted 1,2,4-triazole Mannich bases and bis(1,2,4-triazole) Mannich bases containing pyrimidinylpiperazine rings through the Mannich reaction. Key chemicals used include 4-amino-5-trifluoromethyl-4H-1,2,4-triazole-3-thiol, various substituted pyrimidinylpiperazines, and formaldehyde. The synthesized compounds were characterized using IR, 1H NMR, and elemental analysis. Fungicidal tests revealed that many of these compounds exhibited excellent activity against several fungal pathogens, with some outperforming commercial fungicides like Dimethomorph and Thiophanate-methyl. Preliminary herbicidal studies also showed promising results. The study concludes that these novel compounds have potential for further development as effective fungicides and herbicides. Additionally, the research utilized comparative molecular field analysis (CoMFA) to predict and validate the biological activities of the synthesized compounds, providing a foundation for future optimization of these chemical structures.

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