3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-amino-5-((1,3-benzodioxol-5-yloxy)methyl)-

Base Information

• Chemical Name: 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-amino-5-((1,3-benzodioxol-5-yloxy)methyl)-
• CAS No.: 115398-67-9
• Deprecated CAS: 115630-90-5
• Molecular Formula: C₁₀H₁₀N₄O₃S
• Molecular Weight: 266.28
• DSSTox Substance ID: DTXSID60151067
• Wikidata: Q83017466
• Mol file: 115398-67-9.mol

Synonyms:115398-67-9;3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-amino-5-((1,3-benzodioxol-5-yloxy)methyl)-;BRN 5987036;4-amino-3-(1,3-benzodioxol-5-yloxymethyl)-1H-1,2,4-triazole-5-thione;4-Amino-5-[(1,3-benzodioxol-5-yloxy)-methyl]-4H-1,2,4-triazole-3-thiol;2,4-Dihydro-4-amino-5-((1,3-benzodioxol-5-yloxy)methyl)-3H-1,2,4-triazole-3-thione;DTXSID60151067;AKOS015960034;LS-156150

Chemical Property of 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-amino-5-((1,3-benzodioxol-5-yloxy)methyl)-

Chemical Property:

• Vapor Pressure: 4.62E-07mmHg at 25°C
• Refractive Index: 1.782
• Boiling Point: 414°C at 760 mmHg
• Flash Point: 204.2°C
• PSA: 123.22000
• Density: 1.73g/cm³
• LogP: 1.16950
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 266.04736137
• Heavy Atom Count: 18
• Complexity: 378

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1OC2=C(O1)C=C(C=C2)OCC3=NNC(=S)N3N

Technology Process of 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-amino-5-((1,3-benzodioxol-5-yloxy)methyl)-

There total 1 articles about 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-amino-5-((1,3-benzodioxol-5-yloxy)methyl)- 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: 64.0%

2-[3,4-(methylenedioxy)phenoxy]acetic acid (106690-33-9) + Thiocarbohydrazide (2231-57-4) → 4-Amino-5-(benzo[1,3]dioxol-5-yloxymethyl)-4H-[1,2,4]triazole-3-thiol (115398-67-9)

Guidance literature:

at 160 - 170 ℃; for 2h;

DOI:10.1016/0223-5234(89)90116-5

Reference yield: 52.0%

4-Amino-5-(benzo[1,3]dioxol-5-yloxymethyl)-4H-[1,2,4]triazole-3-thiol (115398-67-9) + α-bromoacetophenone (70-11-1) → 3-(Benzo[1,3]dioxol-5-yloxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (124497-62-7)

Guidance literature:

In ethanol; for 5h; Heating;

DOI:10.1016/0223-5234(89)90116-5

Reference yield: 50.0%

4-Amino-5-(benzo[1,3]dioxol-5-yloxymethyl)-4H-[1,2,4]triazole-3-thiol (115398-67-9) + para-bromophenacyl bromide (99-73-0,132309-76-3) → 3-(Benzo[1,3]dioxol-5-yloxymethyl)-6-(4-bromo-phenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (124497-64-9)

Guidance literature:

In ethanol; for 5h; Heating;

DOI:10.1016/0223-5234(89)90116-5

upstream raw materials:

2-[3,4-(methylenedioxy)phenoxy]acetic acid

Thiocarbohydrazide

Downstream raw materials:

3-(Benzo[1,3]dioxol-5-yloxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-(Benzo[1,3]dioxol-5-yloxymethyl)-6-(4-bromo-phenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

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