3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(2-methylpropyl)-

Base Information

• Chemical Name: 3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(2-methylpropyl)-
• CAS No.: 89848-21-5
• Molecular Formula: C22H27N5O2
• Molecular Weight: 393.489
• DSSTox Substance ID: DTXSID701112847
• Mol file: 89848-21-5.mol

Synonyms:3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(2-methylpropyl)-;SCHEMBL14764336;XPZRNHUZSSKNRD-UHFFFAOYSA-N;DTXSID701112847;4-(4-(4-(4-Hydroxyphenyl)piperazin-1-yl)phenyl)-1-isobutyl-1H-1,2,4-triazol-5(4H)-one;2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(2-methylpropyl)-3H-1,2,4-triazol-3-one

Chemical Property of 3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(2-methylpropyl)-

Chemical Property:

• Refractive Index: 1.647
• Boiling Point: 587.9 °C at 760 mmHg
• PKA: 12.18±0.30(Predicted)
• Flash Point: 309.4 °C
• PSA: 75.32000
• Density: 1.25 g/cm³
• LogP: 3.18100
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 393.21647512
• Heavy Atom Count: 29
• Complexity: 574

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CN1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)O

Technology Process of 3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(2-methylpropyl)-

There total 9 articles about 3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(2-methylpropyl)- 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: 91.0%

1-isobutyl-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one (89848-16-8) → 4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1-isobutyl-1H-1,2,4-triazol-5(4H)-one (89848-21-5)

Guidance literature:

With water; hydrogen bromide; at 110 ℃; for 6h; Inert atmosphere;

DOI:10.1021/jm200944b

Reference yield:

4-chlorobenzonitrile (100-00-5) → 4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1-isobutyl-1H-1,2,4-triazol-5(4H)-one (89848-21-5)

Guidance literature:

Multi-step reaction with 7 steps

1: 67 percent / K₂CO₃ / dimethylsulfoxide / 120 °C

2: 74 percent / H₂, thiophene / 5percent Pd/C / 2-methoxy-ethanol; methanol / 50 °C / Heating

3: 61 percent / pyridine / CHCl₃ / 3 h

4: 63 percent / hydrazine hydrate / dioxane / 3 h / Heating

5: 28 percent / NaOAc / butan-1-ol

6: 57 percent / KOH / dimethylsulfoxide / 14 h

7: 38 percent / 48percent aq. HBr / Heating

With thiophene; pyridine; potassium hydroxide; hydrogen bromide; hydrogen; sodium acetate; potassium carbonate; hydrazine hydrate; palladium on activated charcoal; In 1,4-dioxane; methanol; chloroform; 2-methoxy-ethanol; dimethyl sulfoxide; butan-1-ol;

DOI:10.1021/jm00373a015

Reference yield:

4-(4-methoxyphenyl)piperazine (38212-30-5) → 4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1-isobutyl-1H-1,2,4-triazol-5(4H)-one (89848-21-5)

Guidance literature:

Multi-step reaction with 7 steps

1: 67 percent / K₂CO₃ / dimethylsulfoxide / 120 °C

2: 74 percent / H₂, thiophene / 5percent Pd/C / 2-methoxy-ethanol; methanol / 50 °C / Heating

3: 61 percent / pyridine / CHCl₃ / 3 h

4: 63 percent / hydrazine hydrate / dioxane / 3 h / Heating

5: 28 percent / NaOAc / butan-1-ol

6: 57 percent / KOH / dimethylsulfoxide / 14 h

7: 38 percent / 48percent aq. HBr / Heating

With thiophene; pyridine; potassium hydroxide; hydrogen bromide; hydrogen; sodium acetate; potassium carbonate; hydrazine hydrate; palladium on activated charcoal; In 1,4-dioxane; methanol; chloroform; 2-methoxy-ethanol; dimethyl sulfoxide; butan-1-ol;

DOI:10.1021/jm00373a015

upstream raw materials:

1-isobutyl-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one

4-(4-methoxyphenyl)piperazine

4-chlorobenzonitrile

4-[4-(4-methoxy-phenyl)-piperazin-1-yl]-phenylamine

Downstream raw materials:

cis-(2S,4R)-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-isobutyl-3H-1,2,4-triazol-3-one

4-[4-(4-{4-[(2R,4S)-2-(2,4-Dichloro-phenyl)-2-[1,2,4]triazol-1-ylmethyl-[1,3]dioxolan-4-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2-isobutyl-2,4-dihydro-[1,2,4]triazol-3-one

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