5-(2,4-dichlorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 5-(2,4-dichlorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
• CAS No.: 92151-02-5
• Molecular Formula: C14H9Cl2N3S
• Molecular Weight: 322.21
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID20353469
• Wikidata: Q82131076
• ChEMBL ID: CHEMBL1412848
• Mol file: 92151-02-5.mol

Synonyms:5-(2,4-dichlorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol;92151-02-5;3-(2,4-dichlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione;5-(2,4-dichlorophenyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione;SR-01000418046;5-(2,4-dichlorophenyl)-4-phenyl-2H-1,2,4-triazole-3-thione;CBMicro_049182;MLS001202964;CHEMBL1412848;DTXSID20353469;HMS2820B23;MFCD00298568;STK149316;STL283985;5-(2,4-Dichloro-phenyl)-4-phenyl-2,4-dihydro-[1,2,4]triazole-3-thione;AKOS000269097;AKOS000631245;CCG-313957;WAY-312682;LS-08381;SMR000514732;BIM-0049203.P001;CS-0221425;EN300-09104;AB00723406-01;AG-690/36986074;SR-01000418046-1;SR-01000418046-2;Z55992988;5-(2,4-Dichlorophenyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol;5-(2,4-DICHLORO-PHENYL)-4-PHENYL-4H-(1,2,4)TRIAZOLE-3-THIOL;3-(2,4-DICHLOROPHENYL)-4-PHENYL-4,5-DIHYDRO-1H-1,2,4-TRIAZOLE-5-THIONE

Chemical Property of 5-(2,4-dichlorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol

Chemical Property:

• Vapor Pressure: 2.8E-07mmHg at 25°C
• Melting Point: 210 °C(Solv: water (7732-18-5); ethanol (64-17-5))
• Boiling Point: 420.5°Cat760mmHg
• PKA: 4.30±0.20(Predicted)
• Flash Point: 208.1°C
• PSA: 69.51000
• Density: 1.46g/cm³
• LogP: 4.52980
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 320.9894239
• Heavy Atom Count: 20
• Complexity: 409

Purity/Quality:

99% ^*data from raw suppliers

5-(2,4-Dichlorophenyl)-4-phenyl-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=C(C=C1)N2C(=NNC2=S)C3=C(C=C(C=C3)Cl)Cl

Technology Process of 5-(2,4-dichlorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol

There total 8 articles about 5-(2,4-dichlorophenyl)-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: 95.0%

1-(2,4-Dichlorobenzoyl)-4-phenylthiosemicarbazide (93677-68-0) → 3-(2,4-Dichlorophenyl)-4-phenyl-1,2,4-triazole-5-thiol (92151-02-5)

Guidance literature:

With sodium hydroxide; for 3h; Heating;

DOI:10.1002/jhet.5570210460

Reference yield: 95.0%

1-(2,4-Dichlorobenzoyl)-4-phenylthiosemicarbazide (93677-68-0) → 5-(2,4-Dichloro-phenyl)-4-phenyl-2,4-dihydro-[1,2,4]triazole-3-thione (92151-02-5)

Guidance literature:

In sodium hydroxide; for 3h; Heating;

Reference yield:

2,4-dichlorobenzohydrazide (5814-06-2) → 3-(2,4-Dichlorophenyl)-4-phenyl-1,2,4-triazole-5-thiol (92151-02-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 85 percent / ethanol / 6 h / Heating

2: 95 percent / 4percent aq. NaOH / 3 h / Heating

With sodium hydroxide; In ethanol;

DOI:10.1002/jhet.5570210460

upstream raw materials:

1-(2,4-Dichlorobenzoyl)-4-phenylthiosemicarbazide

2,4-dichlorobenzohydrazide

ethyl 2,4-dichlorobenzoate

2,4 dichlorobenzoic acid

Downstream raw materials:

3-(2,4-Dichlorophenyl)-4-phenyl-5-methylthio-1,2,4-triazole

C₃₀H₂₀Cl₄N₆S₂

C₂₈H₁₆Cl₄N₆S₂