4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one

Base Information

• Chemical Name: 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one
• CAS No.: 74855-91-7
• Molecular Formula: C₃₄H₃₆Cl₂N₈O₄
• Molecular Weight: 691.617
• European Community (EC) Number: 641-970-0
• UNII: C59L4BL88R
• DSSTox Substance ID: DTXSID30512146
• Nikkaji Number: J3.273.714E
• Wikidata: Q82371262
• Mol file: 74855-91-7.mol

Synonyms:74855-91-7;Propyl Itraconazole;4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one;CID 12876968;Itraconazole Impurity C;4-[4-[4-[4-[[cis-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one;Itraconazole Imp. C (EP);C59L4BL88R;SCHEMBL20468067;DTXSID30512146;2348441-65-4;3H-1,2,4-Triazol-3-one, 4-[4-[4-[4-[[(2R,4S)-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-propyl-;4-(4-{4-[4-({(2R,4S)-2-(2,4-Dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl}methoxy)phenyl]piperazin-1-yl}phenyl)-2-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one;4-[4-[4-[4-[[(2R,4S)-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-propyl-3H-1,2,4-triazol-3-one

Chemical Property of 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one

Chemical Property:

• XLogP3: 5.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 11
• Exact Mass: 690.2236570
• Heavy Atom Count: 48
• Complexity: 1090

Purity/Quality:

99%, ^*data from raw suppliers

PropylItraconazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCN1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
• Isomeric SMILES: CCCN1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
• Uses: A novel Itraconazole (I937500) derivative, an antimycotic azole. Propyl Itraconazole (Itraconazole EP Impurity C) is a novel Itraconazole (I937500) derivative, an antimycotic azole. It is a COVID19-related research product.

Technology Process of 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one

There total 18 articles about 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propyl-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: 68.0%

4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-2-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one (79538-91-3) + 2RS,4RS-toluene-4-sulfonic acid (2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)methyl-1,3-dioxolan-4-yl)methyl ester (113770-65-3) → 4-(4-(4-(4-((2-((1H-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-1-propyl-1H-1,2,4-triazol-5(4H)-one (74855-91-7)

Guidance literature:

4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-2-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one; With sodium hydride; In dimethyl sulfoxide; at 50 ℃; for 2h; Inert atmosphere;

2RS,4RS-toluene-4-sulfonic acid (2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)methyl-1,3-dioxolan-4-yl)methyl ester; In dimethyl sulfoxide; at 90 ℃; for 12h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.5b01718

Reference yield: 53.0%

4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-2-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one (79538-91-3) + ((2S,4S)-2-((1H-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl 4-methyl-benzenesulfonate (154003-21-1,113770-65-3) → 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-propyl-3H-1,2,4-triazol-3-one (1339803-64-3,74855-91-7)

Guidance literature:

4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-2-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one; With sodium hydride; In dimethyl sulfoxide; mineral oil; at 50 ℃; for 1h; Inert atmosphere;

((2S,4S)-2-((1H-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl 4-methyl-benzenesulfonate; In dimethyl sulfoxide; mineral oil; at 50 - 90 ℃; for 3h; Inert atmosphere;

DOI:10.1021/jm200944b

Reference yield: 53.0%

→ 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-propyl-3H-1,2,4-triazol-3-one (1339803-64-3,74855-91-7)

Guidance literature:

With sodium hydride; In dimethyl sulfoxide; mineral oil; at 50 ℃; for 1h; Inert atmosphere;

In dimethyl sulfoxide; mineral oil; at 90 ℃; for 3h; Inert atmosphere;

upstream raw materials:

4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-2-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one

cis-[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

4-(4-methoxyphenyl)piperazine

4-chlorobenzonitrile

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