Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine-6-thiol

Base Information

• Chemical Name: Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine-6-thiol
• CAS No.: 122033-04-9
• Molecular Formula: C₁₄H₉N₃S₂
• Molecular Weight: 283.378
• DSSTox Substance ID: DTXSID40153483
• Wikidata: Q83020369
• Mol file: 122033-04-9.mol

Synonyms:122033-04-9;BRN 5571426;Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine-6-thiol;8-Thio-(1,2,4)-triazolo(4,3-d)(b,e)-1,4-dibenzothiazepine;Dibenzo[b,f][1,2,4]triazolo[4,3-d][1,4]thiazepine-6-thiol;DTXSID40153483;LS-61519

Chemical Property of Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine-6-thiol

Chemical Property:

• Vapor Pressure: 9.03E-13mmHg at 25°C
• Boiling Point: 564.6°Cat760mmHg
• Flash Point: 295.3°C
• Density: 1.51g/cm³
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 283.02378965
• Heavy Atom Count: 19
• Complexity: 341

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C3=NN=CN3C4=C(S2)C=CC(=C4)S

Technology Process of Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine-6-thiol

There total 6 articles about Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine-6-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: 67.0%

8-Thia-1,2,3a-triaza-dibenzo[e,h]azulene-5-diazonium (122033-05-0) → 8-Thio-(1,2,4)-triazolo<4,3-d>-1,4-dibenzothiazepine (122033-04-9)

Guidance literature:

With potassium ethyl xanthogenate; In water; at 0 ℃;

Reference yield:

8-amino-11-chloro-10,11-dihydro-dibenzo<1,4>thiazepine (122032-99-9) → 8-Thio-(1,2,4)-triazolo<4,3-d>-1,4-dibenzothiazepine (122033-04-9)

Guidance literature:

Multi-step reaction with 4 steps

1: 68 percent / NH₂NH₂*H₂O / glycerol / 6 h / Heating

2: 60 percent / dioxane / 4 h / Heating

4: 67 percent / C₂H₅OCSS(-)K(+) / H₂O / 0 °C

With potassium ethyl xanthogenate; hydrazine hydrate; In 1,4-dioxane; water; glycerol;

Reference yield:

8-amino-10,11-dihydro-dibenzo<1,4>thiazepin-11-one (105554-89-0) → 8-Thio-(1,2,4)-triazolo<4,3-d>-1,4-dibenzothiazepine (122033-04-9)

Guidance literature:

Multi-step reaction with 5 steps

1: 70 percent / HCl gas / POCl₃ / 1.5 h / Heating

2: 68 percent / NH₂NH₂*H₂O / glycerol / 6 h / Heating

3: 60 percent / dioxane / 4 h / Heating

5: 67 percent / C₂H₅OCSS(-)K(+) / H₂O / 0 °C

With hydrogenchloride; potassium ethyl xanthogenate; hydrazine hydrate; In 1,4-dioxane; water; glycerol; trichlorophosphate;

upstream raw materials:

8-Thia-1,2,3a-triaza-dibenzo[e,h]azulene-5-diazonium

8-amino-11-chloro-10,11-dihydro-dibenzo<1,4>thiazepine

8-amino-10,11-dihydro-dibenzo<1,4>thiazepin-11-one

8-amino-11-hydrazino-10,11-dihydro-dibenzo<1,4>thiazepine