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

Base Information

Chemical Name:1H-1,2,4-Triazole, 1-((rel-(4S,5R)-5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-oxido-1,3,2-dioxathiolan-4-yl)methyl)-
CAS No.:107741-39-9
Molecular Formula:C₁₇H₁₂Cl₃N₃O₃S
Molecular Weight:444.726
Hs Code.:
DSSTox Substance ID:DTXSID30910507
ChEMBL ID:CHEMBL10200

Synonyms:107741-38-8;107741-39-9;1H-1,2,4-Triazole, 1-((rel-(4S,5R)-5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-oxido-1,3,2-dioxathiolan-4-yl)methyl)-;1H-1,2,4-Triazole, 1-[[rel-(4S,5R)-5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-oxido-1,3,2-dioxathiolan-4-yl]methyl]-;CHEMBL10200;DTXSID30910507;(4S,5R)-5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3,2-dioxathiolane 2-oxide;5-(4-Chlorophenyl)-4-(2,4-dichlorophenyl)-4-[(1H-1,2,4-triazol-1-yl)methyl]-1,3,2lambda~4~-dioxathiolan-2-one

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

Chemical Property:

Vapor Pressure:2.87E-14mmHg at 25°C
Boiling Point:598.1°Cat760mmHg
Flash Point:315.5°C
Density:1.66g/cm³
XLogP3:4.4
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:4
Exact Mass:442.966496
Heavy Atom Count:27
Complexity:555

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:C1=CC(=CC=C1C2C(OS(=O)O2)(CN3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl)Cl
Isomeric SMILES:C1=CC(=CC=C1[C@@H]2[C@@](OS(=O)O2)(CN3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl)Cl

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

There total 10 articles about 1H-1,2,4-Triazole, 1-((rel-(4S,5R)-5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-oxido-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: 40.0%

: 93363-60-1,96223-50-6,96223-54-0,107538-66-9,107741-29-7,107741-30-0
(erythro)-1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propylene glycol

: 96223-59-5,107741-38-8,107741-39-9
1-[(4R,5R)-5-(4-Chloro-phenyl)-4-(2,4-dichloro-phenyl)-2-oxo-2λ⁴-[1,3,2]dioxathiolan-4-ylmethyl]-1H-[1,2,4]triazole

: 96223-59-5,107741-38-8,107741-39-9
1-[(4R,5S)-5-(4-Chloro-phenyl)-4-(2,4-dichloro-phenyl)-2-oxo-2λ⁴-[1,3,2]dioxathiolan-4-ylmethyl]-1H-[1,2,4]triazole

Guidance literature:: With thionyl chloride; triethylamine; In chloroform; for 0.5h; Ambient temperature;
DOI:10.1021/jm00389a016

Reference yield: 40.0%

: 93363-60-1,96223-50-6,96223-54-0,107538-66-9,107741-29-7,107741-30-0
(erythro)-1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propylene glycol

: 96223-59-5,107741-38-8,107741-39-9
1-[(4R,5R)-5-(4-Chloro-phenyl)-4-(2,4-dichloro-phenyl)-2-oxo-2λ⁴-[1,3,2]dioxathiolan-4-ylmethyl]-1H-[1,2,4]triazole

: 96223-59-5,107741-38-8,107741-39-9
1-[(4R,5S)-5-(4-Chloro-phenyl)-4-(2,4-dichloro-phenyl)-2-oxo-2λ⁴-[1,3,2]dioxathiolan-4-ylmethyl]-1H-[1,2,4]triazole

Guidance literature:: With thionyl chloride; triethylamine; In chloroform; for 0.5h; Ambient temperature;
DOI:10.1021/jm00389a016

Reference yield:

: 111299-34-4
(4-Chloro-phenyl)-[2-(2,4-dichloro-phenyl)-oxiranyl]-methanone

: 96223-59-5,107741-38-8,107741-39-9
1-[(4R,5R)-5-(4-Chloro-phenyl)-4-(2,4-dichloro-phenyl)-2-oxo-2λ⁴-[1,3,2]dioxathiolan-4-ylmethyl]-1H-[1,2,4]triazole

Guidance literature:: Multi-step reaction with 3 steps

1: dimethylformamide / 17 h / 50 °C

2: 60 percent / NaBH₄ / ethanol / 1 h / Ambient temperature

3: 35 percent / SOCl₂, Et₃N / CHCl₃ / 0.5 h / Ambient temperature

With sodium tetrahydroborate; thionyl chloride; triethylamine; In ethanol; chloroform; N,N-dimethyl-formamide;
DOI:10.1021/jm00389a016