6H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine, 8-chloro-1,6-diphenyl-5-(methylthio)-

Base Information

• Chemical Name: 6H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine, 8-chloro-1,6-diphenyl-5-(methylthio)-
• CAS No.: 153901-46-3
• Molecular Formula: C23H17 Cl N4 S
• Molecular Weight: 416.9259
• DSSTox Substance ID: DTXSID00165481
• Nikkaji Number: J563.223D
• Mol file: 153901-46-3.mol

Synonyms:6H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine, 8-chloro-1,6-diphenyl-5-(methylthio)-;8-Chloro-5-(methylthio)-1,6-diphenyl-6H-(1,2,4)triazolo(4,3-a)(1,5)benzodiazepine;153901-46-3;DTXSID00165481;LS-156337;1,6-Diphenyl-5-(methylthio)-8-chloro-6H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

Chemical Property of 6H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine, 8-chloro-1,6-diphenyl-5-(methylthio)-

Chemical Property:

• Vapor Pressure: 1.88E-14mmHg at 25°C
• Boiling Point: 602.1°Cat760mmHg
• Flash Point: 317.9°C
• Density: 1.32g/cm³
• XLogP3: 6.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 416.0862454
• Heavy Atom Count: 29
• Complexity: 589

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=CC2=NN=C(N2C3=C(N1C4=CC=CC=C4)C=C(C=C3)Cl)C5=CC=CC=C5

Technology Process of 6H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine, 8-chloro-1,6-diphenyl-5-(methylthio)-

There total 5 articles about 6H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine, 8-chloro-1,6-diphenyl-5-(methylthio)- 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: 87.0%

8-chloro-1,6-diphenyl-4H-<1,2,4>triazolo<4,3-a><1,5>benzodiazepine-5(6H)-thione (153901-42-9) + methyl iodide (74-88-4) → 8-Chloro-5-methylsulfanyl-1,6-diphenyl-6H-2,3,6,10b-tetraaza-benzo[e]azulene (153901-46-3)

Guidance literature:

With potassium hydroxide; N-benzyl-N,N,N-triethylammonium chloride; In chlorobenzene; Ambient temperature;

DOI:10.1016/0223-5234(93)90088-V

Reference yield:

benzoic acid hydrazide (613-94-5) → 8-Chloro-5-methylsulfanyl-1,6-diphenyl-6H-2,3,6,10b-tetraaza-benzo[e]azulene (153901-46-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 60 percent / gl. AcOH / various solvent(s) / 2 h / 200 °C

2: 75 percent / Lawesson's reagent / various solvent(s) / 1 h / 150 °C

3: 87 percent / benzyltriethylammonium chloride (TEBA), 48percent aq. KOH / chlorobenzene / Ambient temperature

With Lawessons reagent; potassium hydroxide; N-benzyl-N,N,N-triethylammonium chloride; acetic acid; In chlorobenzene;

DOI:10.1016/0223-5234(93)90088-V

Reference yield:

8-chloro-1,6-diphenyl-4H-<1,2,4>triazolo<4,3-a><1,5>benzodiazepin-5(6H)-one (153901-38-3) → 8-Chloro-5-methylsulfanyl-1,6-diphenyl-6H-2,3,6,10b-tetraaza-benzo[e]azulene (153901-46-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 75 percent / Lawesson's reagent / various solvent(s) / 1 h / 150 °C

2: 87 percent / benzyltriethylammonium chloride (TEBA), 48percent aq. KOH / chlorobenzene / Ambient temperature

With Lawessons reagent; potassium hydroxide; N-benzyl-N,N,N-triethylammonium chloride; In chlorobenzene;

DOI:10.1016/0223-5234(93)90088-V

upstream raw materials:

8-chloro-1,6-diphenyl-4H-<1,2,4>triazolo<4,3-a><1,5>benzodiazepine-5(6H)-thione

methyl iodide

benzoic acid hydrazide

8-chloro-1,6-diphenyl-4H-<1,2,4>triazolo<4,3-a><1,5>benzodiazepin-5(6H)-one

Downstream raw materials:

(8-Chloro-1,6-diphenyl-6H-2,3,6,10b-tetraaza-benzo[e]azulen-5-yl)-dimethyl-amine

8-Chloro-5-(4-methyl-piperazin-1-yl)-1,6-diphenyl-6H-2,3,6,10b-tetraaza-benzo[e]azulene