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

Base Information

• Chemical Name: 2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
• CAS No.: 49656-91-9
• Molecular Formula: C16H15 N5 O S
• Molecular Weight: 325.394
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID70352523
• Wikidata: Q82129715
• ChEMBL ID: CHEMBL1542350
• Mol file: 49656-91-9.mol

Synonyms:49656-91-9;2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide;(4,5-Diphenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid hydrazide;2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide;2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)thio]acetohydrazide;2-((4,5-Diphenyl-4H-1,2,4-triazol-3-yl)thio)acetohydrazide;2-[(4,5-Diphenyl-4H-1,2,4-triazol-3-yl)thio]-acetohydrazide;C16H15N5OS;Cambridge id 5576242;MLS001181827;CHEMBL1542350;DTXSID70352523;HMS2858C24;CCG-41171;MFCD00518988;STK501836;AKOS000116173;LS-01378;SMR000567599;UPCMLD0ENAT0506-8225:001;BB 0240514;CS-0307626;EN300-03733;AB00090004-01;J-501338;SR-01000631266-1;Z56817366;2-[(4,5-diphenyl-4h-1,2,4-triazol-3-yl)sulfanyl]-acetohydrazide;(4,5-Diphenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-a cetic acid hydrazide;Aceticacid,2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)thio]-,hydrazide

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

Chemical Property:

• Melting Point: 217-218 °C(Solv: ethanol (64-17-5))
• Boiling Point: °Cat760mmHg
• PKA: 11.70±0.37(Predicted)
• Flash Point: °C
• PSA: 111.13000
• Density: 1.36g/cm³
• LogP: 3.10750
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 325.09973129
• Heavy Atom Count: 23
• Complexity: 385

Purity/Quality:

98%min ^*data from raw suppliers

2-[(4,5-Diphenyl-4H-1,2,4-triazol-3-yl)thio]-acetohydrazide ^*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)NN

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

There total 8 articles about 2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide 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: 97.0%

ethyl 2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate (91759-70-5) → 2-[(4-phenyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetohydrazide (49656-91-9)

Guidance literature:

With hydrazine hydrate; In ethanol; water; at 20 - 60 ℃; for 10h;

DOI:10.1134/S1070428017060203

Reference yield:

4,5-diphenyl-4H-1,2,4-triazole-3-thiol (6596-82-3) → 2-[(4-phenyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetohydrazide (49656-91-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 75 percent / K₂CO₃ / acetone / 4 h / Heating

2: 76 percent / hydrazine hydrate / ethanol / 3 h / Heating

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

Reference yield:

benzoic acid hydrazide (613-94-5) → 2-[(4-phenyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetohydrazide (49656-91-9)

Guidance literature:

Multi-step reaction with 3 steps

1: aq. NaOH / Heating

2: 75 percent / K₂CO₃ / acetone / 4 h / Heating

3: 76 percent / hydrazine hydrate / ethanol / 3 h / Heating

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

upstream raw materials:

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

phenyl isothiocyanate

benzoic acid hydrazide

4,5-diphenyl-4H-1,2,4-triazole-3-thiol

Downstream raw materials:

4-ethyl-5-{[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4H-1,2,4-triazole-3(2H)-thione

4-allyl-5-{[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4H-1,2,4-triazole-3(2H)-thione

4-cyclohexyl-5-{[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4H-1,2,4-triazole-3(2H)-thione

4-phenyl-5-{[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4H-1,2,4-triazole-3(2H)-thione

Refernces

• 1、 Yilmaz, Fatih,Mente?e, Emre. "Synthesis and characterisation of some coumarin-1,2,4-triazol-3-thioether hybrid molecules". . p. 4 - 6. Retrieved 2017/02/15.
• 2、 Popiolek, Lukasz,Kosikowska, Urszula,Mazur, Liliana,Dobosz, Maria,Malm, Anna. "Synthesis and antimicrobial evaluation of some novel 1,2,4-triazole and 1,3,4-thiadiazole derivatives". . p. 3134 - 3147. Retrieved 2013/07/11.