[(4,5-Diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate

Base Information

• Chemical Name: [(4,5-Diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
• CAS No.: 54559-45-4
• Molecular Formula: C16H13 N3 O2 S
• Molecular Weight: 311.36
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID70969791
• Wikidata: Q82952839
• Mol file: 54559-45-4.mol

Synonyms:DTXSID70969791;[(4,5-Diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate

Chemical Property of [(4,5-Diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate

Chemical Property:

• Vapor Pressure: 7.99E-14mmHg at 25°C
• Boiling Point: 569.8°C at 760 mmHg
• Flash Point: 298.4°C
• PSA: 93.31000
• Density: 1.33g/cm³
• LogP: 3.11100
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 310.06502281
• Heavy Atom Count: 22
• Complexity: 365

Purity/Quality:

99% ^*data from raw suppliers

[(4,5-Diphenyl-4H-1,2,4-triazol-3-yl)thio]acetic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)[O-]

Technology Process of [(4,5-Diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate

There total 9 articles about [(4,5-Diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate 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: 98.0%

ethyl 2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate (91759-70-5) → [(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid (54559-45-4)

Guidance literature:

With sodium hydroxide; for 4h; Heating;

DOI:10.1021/jm00378a007

Reference yield: 70.3%

4-ethoxycarbonyl-1-{[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl} thiosemicarbazide (1415559-04-4) → [(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid (54559-45-4)

Guidance literature:

With sodium hydroxide; In water; for 2h; Reflux;

DOI:10.1007/s00044-012-0302-9

Reference yield:

benzoic acid ethyl ester (93-89-0,99341-95-4) → [(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid (54559-45-4)

Guidance literature:

Multi-step reaction with 5 steps

1: H₂NNH₂*H₂O / aq. ethanol / 6 h / Heating

2: ethanol / 4 h / Heating

3: 91 percent / aq. NaOH / 3 h / Heating

4: 91 percent / K₂CO₃ / acetone / 8 h / Heating

5: 98 percent / aq. NaOH / 4 h / Heating

With sodium hydroxide; potassium carbonate; hydrazine hydrate; In ethanol; acetone;

DOI:10.1021/jm00378a007

upstream raw materials:

ethyl 2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate

benzoic acid ethyl ester

1-benzoyl-4-phenyl-3-thiosemicarbazide

benzoic acid hydrazide

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