3H-1,2,4-Triazole-3,5(4H)-dione, 4-(phenylmethyl)-

Base Information

• Chemical Name: 3H-1,2,4-Triazole-3,5(4H)-dione, 4-(phenylmethyl)-
• CAS No.: 57964-81-5
• Molecular Formula: C9H7N3O2
• Molecular Weight: 189.173
• DSSTox Substance ID: DTXSID10483002
• Nikkaji Number: J1.094.005B
• Wikidata: Q82319922

Synonyms:57964-81-5;4-benzyl-3H-1,2,4-triazole-3,5(4H)-dione;3H-1,2,4-Triazole-3,5(4H)-dione, 4-(phenylmethyl)-;4-benzyl-1,2,4-triazole-3,5-dione;4-benzyl-1,2,4-triazoline-3,5-dione;DTXSID10483002

Chemical Property of 3H-1,2,4-Triazole-3,5(4H)-dione, 4-(phenylmethyl)-

Chemical Property:

• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 189.053826475
• Heavy Atom Count: 14
• Complexity: 264

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CN2C(=O)N=NC2=O

Technology Process of 3H-1,2,4-Triazole-3,5(4H)-dione, 4-(phenylmethyl)-

There total 2 articles about 3H-1,2,4-Triazole-3,5(4H)-dione, 4-(phenylmethyl)- 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:

4-benzyl-1,2,4-triazolidine-3,5-dione (16312-86-0) → 4-(phenylmethyl)-3H-1,2,4-triazole-3,5(4H)-dione (57964-81-5)

Guidance literature:

With [bis(acetoxy)iodo]benzene; In tetrahydrofuran; dichloromethane; for 0.25h; Inert atmosphere;

DOI:10.1016/j.bmc.2010.01.003

Reference yield:

→ 4-(phenylmethyl)-3H-1,2,4-triazole-3,5(4H)-dione (57964-81-5)

Guidance literature:

4-Benzyl-urazol, tert-Butylhypochlorit;

DOI:10.1039/P29750001325

Reference yield: 99.0%

4-(phenylmethyl)-3H-1,2,4-triazole-3,5(4H)-dione (57964-81-5) + 2,8,13,19-Tetrakis(1,1-dimethylethyl)-11H,22H-4,6:6,10:15,17:17,21-tetramethanodibenzo<1,10>dioxacyclooctadecin-23,25-dione (145986-91-0) → C62H66N6O8

Guidance literature:

In toluene; at 25 ℃; for 8h;

DOI:10.1016/j.tet.2007.02.100

upstream raw materials:

4-benzyl-1,2,4-triazolidine-3,5-dione

Downstream raw materials:

5-(4-Benzyl-3,5-dioxo-[1,2,4]triazolidin-1-yl)-2-phenyl-3a,4,5,7a-tetrahydro-isoindole-1,3-dione

5-(4-Benzyl-3,5-dioxo-[1,2,4]triazolidin-1-yl)-2-(4-methoxy-phenyl)-3a,4,5,7a-tetrahydro-isoindole-1,3-dione

N-phenyl-5-(3,5-dioxo-4-benzyl-1,2,4-triazolidin-1-yl)-4-methylcyclohex-3-ene-1,2-dicarboximide

5-(4-Benzyl-3,5-dioxo-[1,2,4]triazolidin-1-yl)-2-(3-chloro-phenyl)-3a,4,5,7a-tetrahydro-isoindole-1,3-dione

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