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

Base Information

• Chemical Name: 4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
• CAS No.: 61019-25-8
• Molecular Formula: C8H7FN4S
• Molecular Weight: 210.235
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90357611
• Wikidata: Q82137592
• Mol file: 61019-25-8.mol

Synonyms:4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol;61019-25-8;4-amino-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione;4-Amino-3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazole;4-amino-5-(4-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione;4-amino-5-(4-fluorophenyl)-1,2,4-triazole-3-thiol;SCHEMBL13984121;SCHEMBL16675457;DTXSID90357611;MFCD00269268;STK411168;AKOS000269005;PS-6785;CS-0454147;FT-0684244;EN300-08333;AK-245/11130006;Z55981940;4-Amino-5-(4-fluoro-phenyl)-4H-[1,2,4]triazole-3-thiol;4-amino-5-(4-fluorophenyl)-4H-[1,2,4]TRIAZOLE-3-thiol;3H-1,2,4-Triazole-3-thione,4-amino-5-(4-fluorophenyl)-2,4-dihydro-;4-amino-3-(4-fluorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

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

Chemical Property:

• Vapor Pressure: 0.000877mmHg at 25°C
• Melting Point: 139-140 °C
• Refractive Index: 1.737
• Boiling Point: 304.4 °C at 760 mmHg
• PKA: 8.06±0.20(Predicted)
• Flash Point: 137.9 °C
• PSA: 95.53000
• Density: 1.58 g/cm³
• LogP: 1.66790
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 210.03754558
• Heavy Atom Count: 14
• Complexity: 273

Purity/Quality:

98%min ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NNC(=S)N2N)F

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

There total 19 articles about 4-amino-5-(4-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: 80.0%

2-mercapto-5-(4-fluorophenyl)-1,3,4-oxadiazole (41421-13-0,203268-64-8) → 4-amino-5-(3-fiuorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thiol (61019-25-8)

Guidance literature:

With hydrazine hydrate; In ethanol; for 8h; Reflux;

DOI:10.1080/10426507.2017.1315419

Reference yield: 75.0%

carbon disulfide (75-15-0,12122-00-8) + 4-fluorobenzoyl hydrazide (456-06-4) → 4-amino-5-(3-fiuorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thiol (61019-25-8)

Guidance literature:

carbon disulfide; 4-fluorobenzoyl hydrazide; With potassium hydroxide; In ethanol; at 20 ℃; for 12h;

With hydrazine hydrate; In water; for 6h; Reflux;

With hydrogenchloride; In water; Cooling;

DOI:10.1021/jm801399r

Reference yield: 75.0%

carbon disulfide (75-15-0,12122-00-8) + 4-fluorobenzoyl hydrazide (456-06-4) → 4-amino-5-(4-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (61019-25-8)

Guidance literature:

carbon disulfide; 4-fluorobenzoyl hydrazide; With potassium hydroxide; In methanol; at 20 ℃;

With hydrazine hydrate; In water; Reflux;

With hydrogenchloride; In water;

DOI:10.1007/s00706-010-0276-6

upstream raw materials:

N'-(4-fluoro-benzoyl)-hydrazinecarbodithioic acid

4-fluorobenzoyl hydrazide

methyl 4-flurobenzoate

carbon disulfide

Downstream raw materials:

3-(4-fluorophenyl)-6-phenethyl[1,2,4]triazolo[3,4-b][1,3,4] thiadiazole

methyl 3-(3-(4-fluorophenyl)-5-thioxo-1H-1,2,4-triazol-4-ylimino)cholanate

Refernces

• 1、 Ma, Weifeng,Chen, Peng,Huo, Xiansen,Ma, Yufeng,Li, Yanhong,Diao, Pengcheng,Yang, Fang,Zheng, Shengquan,Hu, Mengjin,You, Wenwei,Zhao, Peiliang. "Development of triazolothiadiazine derivatives as highly potent tubulin polymerization inhibitors: Structure-activity relationship, in vitro and in vivo study". . . Retrieved 2020/10/08.
• 2、 Ganesh Kumar,Gautham Shenoy,Kar, Sidhartha Sankar,Shenoy, Vishnu,Bairy, Indira. "Design, Synthesis and Evaluation of Antitubercular Activity of Novel 1,2,4-Triazoles Against MDR Strain of Mycobacterium tuberculosis". . p. 907 - 917. Retrieved 2018/02/07.