2,4-Dihydro-4-(4-(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl)-2-((1R)-1-methylpropyl)-3H-1,2,4-triazol-3-one

Base Information

• Chemical Name: 2,4-Dihydro-4-(4-(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl)-2-((1R)-1-methylpropyl)-3H-1,2,4-triazol-3-one
• CAS No.: 125235-74-7
• Molecular Formula: C₂₂H₂₇N₅O₂
• Molecular Weight: 393.489
• European Community (EC) Number: 603-040-2
• UNII: Y1G6M6D2WO
• DSSTox Substance ID: DTXSID101109987
• Mol file: 125235-74-7.mol

Synonyms:Y1G6M6D2WO;UNII-Y1G6M6D2WO;T-1330, (R)-;125235-74-7;2,4-Dihydro-4-(4-(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl)-2-((1R)-1-methylpropyl)-3H-1,2,4-triazol-3-one;3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-(4-(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl)-2-((1R)-1-methylpropyl)-;2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-[(1R)-1-methylpropyl]-3H-1,2,4-triazol-3-one;SCHEMBL3107523;DTXSID101109987

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

Chemical Property:

• Vapor Pressure: 2.03E-14mmHg at 25°C
• 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: 576

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)O
• Isomeric SMILES: CC[C@@H](C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)O

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

There total 2 articles about 2,4-Dihydro-4-(4-(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl)-2-((1R)-1-methylpropyl)-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: 91.0%

(R)-2-(sec-butyl)-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one (149809-44-9) → (R)-2-(sec-butyl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one (125235-74-7)

Guidance literature:

With hydrogen bromide; In water; at 110 ℃;

DOI:10.1021/ml1000068

Reference yield: 73.0%

→ (R)-2-(sec-butyl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one (125235-74-7)

Guidance literature:

Reference yield: 87.0%

(R)-2-(sec-butyl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one (125235-74-7) + ((2R,4S)-2-(2,4-dichlorophenyl)-2-trifluoromethyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate → 2-((R)-sec-butyl)-4-(4-(4-(4-(((2R,4R)-2-(2,4-dichlorophenyl)-2-trifluoromethyl-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

Guidance literature:

With caesium carbonate; at 80 ℃; for 4h;

DOI:10.1016/j.bmcl.2019.126794

upstream raw materials:

(R)-2-(sec-butyl)-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

Downstream raw materials:

(2R,4R,2'R)-Itraconazole

(2R,4S,2'S)-Itraconazole

(2S,4R,2'S)-Itraconazole

(2S,4S,2'R)-Itraconazole