5-(Benzothiazol-2-ylsulfanylmethyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol

Base Information

• Chemical Name: 5-(Benzothiazol-2-ylsulfanylmethyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol
• CAS No.: 116710-50-0
• Molecular Formula: C16H12 N4 S3
• Molecular Weight: 356.49
• Hs Code.: 2934200090
• DSSTox Substance ID: DTXSID90360847
• Wikidata: Q82142840
• Mol file: 116710-50-0.mol

Synonyms:116710-50-0;5-(Benzothiazol-2-ylsulfanylmethyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol;5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol;5-((Benzo[d]thiazol-2-ylthio)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol;3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione;CBMicro_001583;Oprea1_741813;DTXSID90360847;C16H12N4S3;SMSF0014853;STL079457;STL510185;AKOS000115822;AKOS000273914;CB02990;CCG-293170;BIM-0001518.P001;CS-0219140;EN300-03161;Z56276718;3H-1,2,4-Triazole-3-thione, 5-[(2-benzothiazolylthio)methyl]-2,4-dihydro-4-phenyl-;5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

Chemical Property of 5-(Benzothiazol-2-ylsulfanylmethyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol

Chemical Property:

• Vapor Pressure: 3.6E-10mmHg at 25°C
• Boiling Point: 501.1°Cat760mmHg
• Flash Point: 256.8°C
• PSA: 135.94000
• Density: 1.49g/cm³
• LogP: 4.45800
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 356.02240992
• Heavy Atom Count: 23
• Complexity: 478

Purity/Quality:

97% ^*data from raw suppliers

5-[(1,3-Benzothiazol-2-ylsulfanyl)methyl]-4-phenyl-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=C(C=C1)N2C(=NNC2=S)CSC3=NC4=CC=CC=C4S3

Technology Process of 5-(Benzothiazol-2-ylsulfanylmethyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol

There total 4 articles about 5-(Benzothiazol-2-ylsulfanylmethyl)-4-phenyl-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: 84.0%

N1-(benzothiazole-2-ylthioacetyl)-N4-phenyl-3-thiosemicarbazide (116710-42-0) → 5-(benzothiazole-2-ylthiomethyl)-4-phenyl-3-mercapto-1,2,4-triazole (116710-50-0)

Guidance literature:

With sodium hydroxide; In ethanol; for 1h; Heating;

Reference yield:

ethyl 2-(benzo[d]thiazol-2-ylthio)acetate (24044-88-0) → 5-(benzothiazole-2-ylthiomethyl)-4-phenyl-3-mercapto-1,2,4-triazole (116710-50-0)

Guidance literature:

Multi-step reaction with 3 steps

1: 96 percent / 99percent hydrazine hydrate / ethanol / 1.5 h / Heating

2: 98 percent / ethanol / 2 h

3: 84 percent / 4 N aq. NaOH / ethanol / 1 h / Heating

With sodium hydroxide; hydrazine hydrate; In ethanol;

Reference yield:

2-Mercaptobenzothiazole (149-30-4,118090-09-8) → 5-(benzothiazole-2-ylthiomethyl)-4-phenyl-3-mercapto-1,2,4-triazole (116710-50-0)

Guidance literature:

Multi-step reaction with 4 steps

1: 95 percent / K₂CO₃ / acetone / 3 h / Heating

2: 96 percent / 99percent hydrazine hydrate / ethanol / 1.5 h / Heating

3: 98 percent / ethanol / 2 h

4: 84 percent / 4 N aq. NaOH / ethanol / 1 h / Heating

With sodium hydroxide; potassium carbonate; hydrazine hydrate; In ethanol; acetone;

upstream raw materials:

N¹-(benzothiazole-2-ylthioacetyl)-N⁴-phenyl-3-thiosemicarbazide

ethyl 2-(benzo[d]thiazol-2-ylthio)acetate

2-Mercaptobenzothiazole

[(1,3-benzothiazol-2-ylthio)acetyl]hydrazine

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