(3-Phenyl-5-thioxo-1,5-dihydro-[1,2,4]triazol-4-yl)-acetic acid

Base Information

• Chemical Name: (3-Phenyl-5-thioxo-1,5-dihydro-[1,2,4]triazol-4-yl)-acetic acid
• CAS No.: 185034-18-8
• Molecular Formula: C10H9N3O2S
• Molecular Weight: 235.26200
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID90589213
• Wikidata: Q82482447
• Mol file: 185034-18-8.mol

Synonyms:185034-18-8;(3-Phenyl-5-thioxo-1,5-dihydro-[1,2,4]triazol-4-yl)-acetic acid;2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid;2-(3-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetic acid;2-(3-Phenyl-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)acetic acid;2-(3-Phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetic acid;DTXSID90589213;MFCD05721268;AKOS027384427;CS-0333778;(3-Phenyl-5-sulfanylidene-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetic acid

Chemical Property of (3-Phenyl-5-thioxo-1,5-dihydro-[1,2,4]triazol-4-yl)-acetic acid

Chemical Property:

• Vapor Pressure: 4.51E-07mmHg at 25°C
• Boiling Point: 398.7oC at 760 mmHg
• Flash Point: 194.9oC
• PSA: 103.00000
• Density: 1.46g/cm3
• LogP: 1.69230
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 235.04154771
• Heavy Atom Count: 16
• Complexity: 337

Purity/Quality:

99% ^*data from raw suppliers

(3-Phenyl-5-thioxo-1,5-dihydro-[1,2,4]triazol-4-yl)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=NNC(=S)N2CC(=O)O

Technology Process of (3-Phenyl-5-thioxo-1,5-dihydro-[1,2,4]triazol-4-yl)-acetic acid

There total 5 articles about (3-Phenyl-5-thioxo-1,5-dihydro-[1,2,4]triazol-4-yl)-acetic acid 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: 66.0%

C12H15N3O3S (91374-03-7) → 2-(3-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetic acid (185034-18-8)

Guidance literature:

With sodium hydroxide; for 2h; Heating;

Reference yield:

C10H11N3O3S → 2-(3-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetic acid (185034-18-8)

Guidance literature:

With potassium hydroxide; In ethanol; water; at 100 ℃;

DOI:10.1016/j.bioorg.2021.105024

Reference yield:

benzoic acid hydrazide (613-94-5) → 2-(3-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetic acid (185034-18-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 88 percent / 8 h / 35 °C

2: 66 percent / aq. NaOH / 2 h / Heating

With sodium hydroxide;

upstream raw materials:

C₁₂H₁₅N₃O₃S

benzoic acid hydrazide

benzoic acid ethyl ester

benzoic acid