3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(1,3-benzodioxol-5-yl)-2,4-dimethyl-

Base Information

• Chemical Name: 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(1,3-benzodioxol-5-yl)-2,4-dimethyl-
• CAS No.: 110623-40-0
• Molecular Formula: C₁₁H₁₁N₃O₂S
• Molecular Weight: 249.293
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID80149340
• Wikidata: Q83015096
• ChEMBL ID: CHEMBL22260
• Mol file: 110623-40-0.mol

Synonyms:110623-40-0;BRN 6731471;3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(1,3-benzodioxol-5-yl)-2,4-dimethyl-;5-(1,3-benzodioxol-5-yl)-2,4-dimethyl-1,2,4-triazole-3-thione;2,4-Dihydro-5-(1,3-benzodioxol-5-yl)-2,4-dimethyl-3H-1,2,4-triazole-3-thione;3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(1,3-benzodioxol-5-yl)-2,4-d imethyl-;CHEMBL22260;DTXSID80149340;VWCOOYWSPUKLGH-UHFFFAOYSA-N;LS-156159

Chemical Property of 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(1,3-benzodioxol-5-yl)-2,4-dimethyl-

Chemical Property:

• Vapor Pressure: 0.000142mmHg at 25°C
• Boiling Point: 332.9°C at 760 mmHg
• Flash Point: 155.1°C
• PSA: 73.30000
• Density: 1.46g/cm³
• LogP: 1.88380
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 249.05719778
• Heavy Atom Count: 17
• Complexity: 374

Purity/Quality:

99%min ^*data from raw suppliers

3H-1,2,4-TRIAZOLE-3-THIONE, 2,4-DIHYDRO-5-(1,3-BENZODIOXOL-5-YL)-2,4-D IMETHYL- 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=NN(C1=S)C)C2=CC3=C(C=C2)OCO3

Technology Process of 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(1,3-benzodioxol-5-yl)-2,4-dimethyl-

There total 2 articles about 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(1,3-benzodioxol-5-yl)-2,4-dimethyl- 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:

C11H13N3O3S → 5-Benzo[1,3]dioxol-5-yl-2,4-dimethyl-2,4-dihydro-[1,2,4]triazole-3-thione (110623-40-0)

Guidance literature:

With sodium hydrogencarbonate; In water; for 17h; Yield given; Heating;

DOI:10.1021/jm00401a031

Reference yield:

3,4-(methylenedioxy)benzoyl chloride (25054-53-9) → 5-Benzo[1,3]dioxol-5-yl-2,4-dimethyl-2,4-dihydro-[1,2,4]triazole-3-thione (110623-40-0)

Guidance literature:

Multi-step reaction with 2 steps

1: CHCl₃ / Ambient temperature

2: 1M NaHCO₃ / H₂O / 17 h / Heating

With sodium hydrogencarbonate; In chloroform; water;

DOI:10.1021/jm00401a031

upstream raw materials:

3,4-(methylenedioxy)benzoyl chloride

Refernces