1H-1,2,4-triazole, 1-((rel-(4S,5R)-4-(2,4-dichlorophenyl)-2-oxido-5-phenyl-1,3,2-dioxathiolan-4-yl)methyl)-

Base Information

• Chemical Name: 1H-1,2,4-triazole, 1-((rel-(4S,5R)-4-(2,4-dichlorophenyl)-2-oxido-5-phenyl-1,3,2-dioxathiolan-4-yl)methyl)-
• CAS No.: 107741-37-7
• Molecular Formula: C₁₇H₁₃Cl₂N₃O₃S
• Molecular Weight: 410.281
• DSSTox Substance ID: DTXSID70910506
• ChEMBL ID: CHEMBL10268
• Mol file: 107741-37-7.mol

Synonyms:107741-37-7;1H-1,2,4-triazole, 1-((rel-(4S,5R)-4-(2,4-dichlorophenyl)-2-oxido-5-phenyl-1,3,2-dioxathiolan-4-yl)methyl)-;1H-1,2,4-Triazole, 1-[[rel-(4S,5R)-4-(2,4-dichlorophenyl)-2-oxido-5-phenyl-1,3,2-dioxathiolan-4-yl]methyl]-;CHEMBL10268;DTXSID70910506;(4S,5R)-4-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-ylmethyl)-1,3,2-dioxathiolane 2-oxide;4-(2,4-Dichlorophenyl)-5-phenyl-4-[(1H-1,2,4-triazol-1-yl)methyl]-1,3,2lambda~4~-dioxathiolan-2-one

Chemical Property of 1H-1,2,4-triazole, 1-((rel-(4S,5R)-4-(2,4-dichlorophenyl)-2-oxido-5-phenyl-1,3,2-dioxathiolan-4-yl)methyl)-

Chemical Property:

• Vapor Pressure: 2.26E-13mmHg at 25°C
• Boiling Point: 578.3°C at 760 mmHg
• Flash Point: 303.6°C
• Density: 1.58g/cm³
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 409.0054678
• Heavy Atom Count: 26
• Complexity: 526

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2C(OS(=O)O2)(CN3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl
• Isomeric SMILES: C1=CC=C(C=C1)[C@@H]2[C@@](OS(=O)O2)(CN3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl

Technology Process of 1H-1,2,4-triazole, 1-((rel-(4S,5R)-4-(2,4-dichlorophenyl)-2-oxido-5-phenyl-1,3,2-dioxathiolan-4-yl)methyl)-

There total 10 articles about 1H-1,2,4-triazole, 1-((rel-(4S,5R)-4-(2,4-dichlorophenyl)-2-oxido-5-phenyl-1,3,2-dioxathiolan-4-yl)methyl)- 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: 27.0%

(1R,2S)-2-(2,4-Dichloro-phenyl)-1-phenyl-3-[1,2,4]triazol-1-yl-propane-1,2-diol (96223-35-7) → 1-[(4S,5S)-4-(2,4-Dichloro-phenyl)-2-oxo-5-phenyl-2λ4-[1,3,2]dioxathiolan-4-ylmethyl]-1H-[1,2,4]triazole (96223-58-4,107741-36-6,107741-37-7) + 1-[(4S,5R)-4-(2,4-Dichloro-phenyl)-2-oxo-5-phenyl-2λ4-[1,3,2]dioxathiolan-4-ylmethyl]-1H-[1,2,4]triazole (96223-58-4,107741-36-6,107741-37-7)

Guidance literature:

With thionyl chloride; triethylamine; In chloroform; for 0.5h; Ambient temperature;

DOI:10.1021/jm00389a016

Reference yield: 27.0%

(1R,2S)-2-(2,4-Dichloro-phenyl)-1-phenyl-3-[1,2,4]triazol-1-yl-propane-1,2-diol (96223-35-7) → 1-[(4S,5S)-4-(2,4-Dichloro-phenyl)-2-oxo-5-phenyl-2λ4-[1,3,2]dioxathiolan-4-ylmethyl]-1H-[1,2,4]triazole (96223-58-4,107741-36-6,107741-37-7) + 1-[(4S,5R)-4-(2,4-Dichloro-phenyl)-2-oxo-5-phenyl-2λ4-[1,3,2]dioxathiolan-4-ylmethyl]-1H-[1,2,4]triazole (96223-58-4,107741-36-6,107741-37-7)

Guidance literature:

With thionyl chloride; triethylamine; In chloroform; for 0.5h; Ambient temperature;

DOI:10.1021/jm00389a016

Reference yield:

2-(2,4-Dichloro-phenyl)-1-phenyl-propenone (107238-79-9) → 1-[(4S,5S)-4-(2,4-Dichloro-phenyl)-2-oxo-5-phenyl-2λ4-[1,3,2]dioxathiolan-4-ylmethyl]-1H-[1,2,4]triazole (96223-58-4,107741-36-6,107741-37-7)

Guidance literature:

Multi-step reaction with 4 steps

1: 10percent aq. NaOH, 30percent aq. H₂O₂ / acetone / 0.5 h / Ambient temperature

2: 1.) NaH / 1.) DMF, RT, 5 min, 2.) DMF, 50 deg C, 17 h

3: NaBH₄ / ethanol / 1 h / Ambient temperature

4: 16 percent / SOCl₂, Et₃N / CHCl₃ / 0.5 h / Ambient temperature

With sodium hydroxide; sodium tetrahydroborate; thionyl chloride; dihydrogen peroxide; sodium hydride; triethylamine; In ethanol; chloroform; acetone;

DOI:10.1021/jm00389a016

upstream raw materials:

(1R,2S)-2-(2,4-Dichloro-phenyl)-1-phenyl-3-[1,2,4]triazol-1-yl-propane-1,2-diol

2-(2,4-Dichloro-phenyl)-1-phenyl-propenone

2-(2,4-dichlorophenyl)-1-phenylethanone

[2-(2,4-Dichloro-phenyl)-oxiranyl]-phenyl-methanone