5-[(4-methoxyphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 5-[(4-methoxyphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
• CAS No.: 107951-97-3
• Molecular Formula: C₁₆H₁₅N₃O₂S
• Molecular Weight: 313.38
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90355475
• Wikidata: Q82134401
• Mol file: 107951-97-3.mol

Synonyms:107951-97-3;5-[(4-methoxyphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol;3-[(4-methoxyphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione;5-(4-methoxyphenoxymethyl)-4-phenyl-4H-1,2,4-triazole-3-thiol;5-[(4-methoxyphenoxy)methyl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione;5-((4-Methoxyphenoxy)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol;SCHEMBL5426774;SCHEMBL12768254;DTXSID90355475;MFCD00245309;STK231783;STL272258;ZINC00392151;AKOS000268282;AKOS002308439;CCG-317232;MS-6998;CS-0221730;EN300-09891;6-(p-Tolyl)-5,6-dihydroimidazo[2,1-b]thiazole;AJ-131/37089009;SR-01000247934;SR-01000247934-1;Z56965906;3-((4-METHOXYPHENOXY)METHYL)-4-PHENYL-1,2,4-TRIAZOLINE-5-THIONE;5-[(4-methoxyphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide;3-[(4-methoxyphenoxy)methyl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazole-5-thione

Chemical Property of 5-[(4-methoxyphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol

Chemical Property:

• Vapor Pressure: 2.19E-08mmHg at 25°C
• Boiling Point: 452.7°Cat760mmHg
• Flash Point: 227.6°C
• PSA: 87.97000
• Density: 1.27g/cm³
• LogP: 3.14360
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 313.08849790
• Heavy Atom Count: 22
• Complexity: 416

Purity/Quality:

97% ^*data from raw suppliers

5-[(4-Methoxyphenoxy)methyl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)OCC2=NNC(=S)N2C3=CC=CC=C3

Technology Process of 5-[(4-methoxyphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol

There total 5 articles about 5-[(4-methoxyphenoxy)methyl]-4-phenyl-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:

C16H17N3O3S (107951-85-9) → 5-(4-Methoxy-phenoxymethyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol (107951-97-3)

Guidance literature:

With sodium hydroxide; Heating;

Reference yield:

ethyl (4-methoxyphenoxy)acetate (18598-23-7) → 5-(4-Methoxy-phenoxymethyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol (107951-97-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 60 percent / hydrazine hydrate / ethanol / 12 h / Heating

2: benzene / 5 h

3: 2 N NaOH / H₂O / 3 h / Heating

With sodium hydroxide; hydrazine hydrate; In ethanol; water; benzene;

Reference yield:

(4-methoxyphenoxy)acetic acid hydrazide (21953-91-3) → 5-(4-Methoxy-phenoxymethyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol (107951-97-3)

Guidance literature:

Multi-step reaction with 2 steps

1: benzene / 5 h

2: 2 N NaOH / H₂O / 3 h / Heating

With sodium hydroxide; In water; benzene;

upstream raw materials:

C₁₆H₁₇N₃O₃S

ethyl (4-methoxyphenoxy)acetate

(4-methoxyphenoxy)acetic acid hydrazide

4-methoxy-phenol