4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine, 5-(propylthio)-

Base Information

• Chemical Name: 4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine, 5-(propylthio)-
• CAS No.: 137731-26-1
• Molecular Formula: C13H14N4S
• Molecular Weight: 258.3421
• DSSTox Substance ID: DTXSID40160293
• Nikkaji Number: J425.867C
• Mol file: 137731-26-1.mol

Synonyms:BRN 4809748;4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine, 5-(propylthio)-;5-(Propylthio)-4H-(1,2,4)triazolo(4,3-a)(1,5)benzodiazepine;137731-26-1;5-(Propylthio)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;DTXSID40160293;LS-156375

Chemical Property of 4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine, 5-(propylthio)-

Chemical Property:

• Vapor Pressure: 1.4E-08mmHg at 25°C
• Boiling Point: 458.2°Cat760mmHg
• Flash Point: 230.9°C
• Density: 1.32g/cm³
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 258.09391764
• Heavy Atom Count: 18
• Complexity: 320

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCSC1=NC2=CC=CC=C2N3C=NN=C3C1

Technology Process of 4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine, 5-(propylthio)-

There total 3 articles about 4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine, 5-(propylthio)- 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:

4H-<1,2,4>-triazolo<4,3-a><1,5>benzodiazepin-5(6H)-one (137731-06-7) → 5-(propylthio)-4H-<1,2,4>triazolo<4,3-a><1,5>benzodiazepine (137731-26-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 84 percent / Lawesson's reagent / various solvent(s) / 0.5 h / 160 °C

2: 1.) NaH / 1.) THF, reflux, 45 min, 2.) THF, reflux, 90 min

With Lawessons reagent; sodium hydride; In various solvent(s);

DOI:10.1016/0223-5234(91)90144-C

Reference yield:

2-(Dimethylamino)-1,3-dihydro-2H-1,5-benzodiazepin-2-one (62537-60-4) → 5-(propylthio)-4H-<1,2,4>triazolo<4,3-a><1,5>benzodiazepine (137731-26-1)

Guidance literature:

Multi-step reaction with 3 steps

1: 54 percent / glacial CH₃COOH / various solvent(s) / 2 h / 200 °C

2: 84 percent / Lawesson's reagent / various solvent(s) / 0.5 h / 160 °C

3: 1.) NaH / 1.) THF, reflux, 45 min, 2.) THF, reflux, 90 min

With Lawessons reagent; sodium hydride; acetic acid; In various solvent(s);

DOI:10.1016/0223-5234(91)90144-C

Reference yield:

<1,2,4>-triazolo<4,3-a><1,5>benzodiazepin-5(6H)-thione (137731-07-8) + 1-iodo-propane (107-08-4) → 5-(propylthio)-4H-<1,2,4>triazolo<4,3-a><1,5>benzodiazepine (137731-26-1)

Guidance literature:

With sodium hydride; Yield given. Multistep reaction; 1.) THF, reflux, 45 min, 2.) THF, reflux, 90 min;

DOI:10.1016/0223-5234(91)90144-C

upstream raw materials:

<1,2,4>-triazolo<4,3-a><1,5>benzodiazepin-5(6H)-thione

1-iodo-propane

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

2-(Dimethylamino)-1,3-dihydro-2H-1,5-benzodiazepin-2-one