2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3H-1,2,4-triazol-3-one

Base Information

• Chemical Name: 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3H-1,2,4-triazol-3-one
• CAS No.: 79538-90-2
• Molecular Formula: C18H19N5O2
• Molecular Weight: 337.37576
• DSSTox Substance ID: DTXSID00568615
• Nikkaji Number: J1.747.168F
• Wikidata: Q82454918
• Mol file: 79538-90-2.mol

Synonyms:79538-90-2;2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3H-1,2,4-triazol-3-one;4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one;2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-;DTXSID00568615;CID 15125644;2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3H-1,2,4-triazol-3-;4-{4-[4-(4-Hydroxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

Chemical Property of 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3H-1,2,4-triazol-3-one

Chemical Property:

• PSA: 77.65000
• LogP: 2.13510
• Storage Temp.: Refrigerator
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 337.15387487
• Heavy Atom Count: 25
• Complexity: 490

Purity/Quality:

97% ^*data from raw suppliers

2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3H-1,2,4-triazol-3-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1C2=CC=C(C=C2)N3C=NNC3=O)C4=CC=C(C=C4)O
• Uses: An intermediate of SCH 51048 An intermediate of SCH 51048, an antifungal agent.

Technology Process of 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3H-1,2,4-triazol-3-one

There total 1 articles about 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3H-1,2,4-triazol-3-one 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: 61.0%

2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one (74853-07-9) → 4-{4-[4-(4-hydroxy-phenyl)-piperazin-1-yl]-phenyl}-2,4-dihydro-[1,2,4]triazol-3-one (79538-90-2)

Guidance literature:

With hydrogen bromide; Heating;

DOI:10.1016/S0960-894X(02)00282-2

Reference yield: 28.0%

2-Methoxyethoxymethyl chloride (3970-21-6) + 4-{4-[4-(4-hydroxy-phenyl)-piperazin-1-yl]-phenyl}-2,4-dihydro-[1,2,4]triazol-3-one (79538-90-2) → 4-{4-[4-(4-hydroxy-phenyl)-piperazin-1-yl]-phenyl}-2-(2-methoxy-ethoxymethyl)-2,4-dihydro-[1,2,4]triazol-3-one (475652-60-9)

Guidance literature:

With sodium hydride; In dimethyl sulfoxide;

DOI:10.1016/S0960-894X(02)00282-2

Reference yield:

4-{4-[4-(4-hydroxy-phenyl)-piperazin-1-yl]-phenyl}-2,4-dihydro-[1,2,4]triazol-3-one (79538-90-2) → 4-[4-(4-{4-[(2R,5R)-5-(2,4-Difluoro-phenyl)-5-[1,2,4]triazol-1-ylmethyl-tetrahydro-furan-2-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2-hydroxymethyl-2,4-dihydro-[1,2,4]triazol-3-one (475652-61-0)

Guidance literature:

Multi-step reaction with 3 steps

1: 28 percent / NaH / dimethylsulfoxide

2: 58 percent / Cs₂CO₃ / dimethylformamide / 18 h / 80 °C

3: aq. HCl / dioxane

With hydrogenchloride; sodium hydride; caesium carbonate; In 1,4-dioxane; dimethyl sulfoxide; N,N-dimethyl-formamide;

DOI:10.1016/S0960-894X(02)00282-2

upstream raw materials:

2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl ]-phenyl]-3H-1,2,4-triazol-3-one

Downstream raw materials:

4-{4-[4-(4-hydroxy-phenyl)-piperazin-1-yl]-phenyl}-2-(2-methoxy-ethoxymethyl)-2,4-dihydro-[1,2,4]triazol-3-one

4-[4-(4-{4-[(2R,5R)-5-(2,4-Difluoro-phenyl)-5-[1,2,4]triazol-1-ylmethyl-tetrahydro-furan-2-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2-hydroxymethyl-2,4-dihydro-[1,2,4]triazol-3-one

4-[4-(4-{4-[(2R,5R)-5-(2,4-Difluoro-phenyl)-5-[1,2,4]triazol-1-ylmethyl-tetrahydro-furan-2-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2-(2-methoxy-ethoxymethyl)-2,4-dihydro-[1,2,4]triazol-3-one

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