5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol

Base Information

• Chemical Name: 5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol
• CAS No.: 113056-45-4
• Molecular Formula: C9H8 Cl N3 O S
• Molecular Weight: 241.701
• Hs Code.: 2933990090
• NSC Number: 625837
• UNII: TX6ZA2NM7N
• DSSTox Substance ID: DTXSID40150275
• Nikkaji Number: J2.857.644G
• ChEMBL ID: CHEMBL1995036
• Mol file: 113056-45-4.mol

Synonyms:113056-45-4;5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol;5-[(4-chlorophenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione;NSC625837;NSC 625837;5-(4-chlorophenoxymethyl)-4H-[1,2,4]TRIAZOLE-3-thiol;NSC-625837;5-(4-chlorophenoxymethyl)-4H-1,2,4-triazole-3-thiol;5-((4-Chlorophenoxy)methyl)-4H-1,2,4-triazole-3-thiol;5-[(4-chlorophenoxy)methyl]-1,2-dihydro-3H-1,2,4-Triazole-3-thione;5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol;3H-1,2,4-Triazole-3-thione, 5-((4-chlorophenoxy)methyl)-1,2-dihydro-;3H-1,2,4-Triazole-3-thione, 5-[(4-chlorophenoxy)methyl]-1,2-dihydro-;5-((4-Chlorophenoxy)methyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione;TX6ZA2NM7N;CHEMBL1995036;DTXSID40150275;AKOS000299989;NCI60_008122;FT-0728024;EN300-06543;AB00768744-01;SR-01000044632;SR-01000044632-1;Z56926677;5-[(4-chlorophenoxy) methyl]-4h-1,2,4-triazole-3-thiol

Chemical Property of 5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol

Chemical Property:

• Vapor Pressure: 3E-05mmHg at 25°C
• Boiling Point: 356.1°C at 760 mmHg
• Flash Point: 169.1°C
• PSA: 89.60000
• Density: 1.51g/cm³
• LogP: 2.32580
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 241.0076608
• Heavy Atom Count: 15
• Complexity: 277

Purity/Quality:

98%min ^*data from raw suppliers

5-(4-Chlorophenoxymethyl)-4H-1,2,4-triazole-3-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1OCC2=NC(=S)NN2)Cl

Technology Process of 5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol

There total 4 articles about 5-(4-Chloro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol 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:

1-(2-(4-chlorophenoxy)acetyl)thiosemicarbazide (119869-03-3) → 5-[(4-Chlorophenoxy) Methyl]-4H-1,2,4-Triazole-3-Thiol (113056-45-4)

Guidance literature:

With potassium carbonate; In water; for 48h;

DOI:10.1016/j.molstruc.2020.129503

Reference yield:

4-chloro-phenol (106-48-9,82344-39-6) → 5-[(4-Chlorophenoxy) Methyl]-4H-1,2,4-Triazole-3-Thiol (113056-45-4)

Guidance literature:

Multi-step reaction with 4 steps

1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 3 h

2: hydrazine hydrate / ethanol / 12 h / Reflux

3: hydrogenchloride / water / 4 h / Reflux

4: potassium carbonate / water / 48 h

With hydrogenchloride; hydrazine hydrate; sodium hydride; potassium carbonate; In ethanol; water; N,N-dimethyl-formamide; mineral oil;

DOI:10.1016/j.molstruc.2020.129503

Reference yield:

ethyl p-chlorophenoxyacetate (14426-42-7) → 5-[(4-Chlorophenoxy) Methyl]-4H-1,2,4-Triazole-3-Thiol (113056-45-4)

Guidance literature:

Multi-step reaction with 3 steps

1: hydrazine hydrate / ethanol / 12 h / Reflux

2: hydrogenchloride / water / 4 h / Reflux

3: potassium carbonate / water / 48 h

With hydrogenchloride; hydrazine hydrate; potassium carbonate; In ethanol; water;

DOI:10.1016/j.molstruc.2020.129503

upstream raw materials:

4-chloro-phenol

ethyl p-chlorophenoxyacetate

(4-chlorophenoxy)acetic acid hydrazide

1-(2-(4-chlorophenoxy)acetyl)thiosemicarbazide

Downstream raw materials:

N-[3-(4-Chloro-phenoxymethyl)-5-oxo-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]-benzamide

N-[3-(4-Chloro-phenoxymethyl)-7-(4-methoxy-phenyl)-5-oxo-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]-benzamide

Refernces