14132-84-4

Basic information

• Product Name: 5-anilino-4-phenyl-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-anilino-4-phenyl-4H-1,2,4-triazole-3-thiol;5-Anilino-4-phenyl-4H-1,2,4-triazol-3-thiol;2,4-Triazole-3-thione, 2,4-dihydro-4-phenyl-5-(phenylamino)-3H-1;4-triazole-3-thione, 2,4-dihydro-4-phenyl-5-(phenylamino)-3h-2;2,4-Dihydro-4-phenyl-5-phenylamino-3H-1,2,4-triazole-3-thione;4-Phenyl-5-anilino-2,4-dihydro-3H-1,2,4-triazole-3-thione;3-anilino-4-phenyl-1H-1,2,4-triazole-5-thione
• CAS NO: 14132-84-4
• Molecular Formula: C₁₄H₁₂N₄S
• Molecular Weight: 268.33688
• EINECS: 237-984-8
• Mol File: 14132-84-4.mol
• Article Data: 6

Chemical Properties

• Boiling Point: 385.2°Cat760mmHg
• Flash Point: 186.8°C
• Appearance: /
• Density: 1.3g/cm³
• Vapor Pressure: 3.87E-06mmHg at 25°C
• Refractive Index: 1.702
• CAS DataBase Reference: 5-anilino-4-phenyl-4H-1,2,4-triazole-3-thiol(CAS DataBase Reference)
• NIST Chemistry Reference: 5-anilino-4-phenyl-4H-1,2,4-triazole-3-thiol(14132-84-4)
• EPA Substance Registry System: 5-anilino-4-phenyl-4H-1,2,4-triazole-3-thiol(14132-84-4)

Safety Data

• Hazardous Substances Data: 14132-84-4(Hazardous Substances Data)

Usage

General Description

5-anilino-4-phenyl-4H-1,2,4-triazole-3-thiol is a chemical compound with a molecular formula C15H12N4S. It is a member of the triazole family of compounds and is commonly used in pharmaceutical and agricultural applications. The compound has a thiol functional group, which makes it useful as a building block in the synthesis of various organic compounds. Additionally, its triazole ring structure gives it potential as a bioactive molecule, and it has been studied for its potential pharmacological uses, particularly as an anti-cancer and anti-inflammatory agent. Its unique structure and properties make it a valuable tool for chemists and researchers in various fields.

InChI:InChI=1/C14H12N4S/c19-14-17-16-13(15-11-7-3-1-4-8-11)18(14)12-9-5-2-6-10-12/h1-10H,(H,15,16)(H,17,19)

Upstream product

• 2209-59-8 1,6-diphenyl-dithiodiurea 
• 35572-84-0 4-phenyl-1-phenylcarbamoyl thiosemicarbazide 
• 108-24-7 acetic anhydride 
• 62-53-3 aniline 
• 16437-66-4 1-phenyl-2,5-dithiobiurea 
• 5351-69-9 4-Phenyl-3-thiosemicarbazide 
• 57-13-6 urea 
• 56004-08-1 N-amino-N',N''-diphenyl-guanidine 
• 102-08-9 N,N-diphenylthiourea 
• 7803-57-8 hydrazine hydrate 
• 103-72-0 phenyl isothiocyanate 
• 14379-80-7 aminoacetic acid hydrazide 
• 5147-80-8 [Bis(methylthio)methylene]malononitrile 
• 10253-83-5 5-anilino-3H-[1,3,4]thiadiazole-2-thione 

Downstream Products

• 14132-79-7 5-(methylsulfanyl)-N,4-diphenyl-4H-1,2,4-triazol-3-amine 
• 861319-02-0 bis-(5-anilino-4-phenyl-4H-[1,2,4]triazol-3-yl)-disulfide 
• 143212-98-0 3-(3,5-di-tert-butyl-4-hydroxybenzoylmethylthio)-4-phenyl-5-phenylamino-1,2,4-triazole 
• 143213-00-7 [5-(2-Diethylamino-ethylsulfanyl)-4-phenyl-4H-[1,2,4]triazol-3-yl]-phenyl-amine 
• 134251-97-1 5-(benzylsulfanyl)-N,4-diphenyl-4H-1,2,4-triazol-3-amine 

Relevant articles and documents

Synthesis, crystal structure and quantum chemical study on 3-phenylamino-4-phenyl-1,2,4-triazole-5-thione

3-Phenylamino-4-phenyl-1,2,4-triazole-5-thione was synthesized and characterized by elemental analysis, IR and X-ray single crystal diffraction. Density functional theory calculations of the structure, natural bond orbitais, atomic charge distributions and thermodynamic functions of the title compound were performed at B3LYP/ 6-311G** and PBE1PBE/6-311G **levels of theory, respectively. NPA atomic charge distributions indicate that the title compound can be used as a potential multidentate ligand to coordinate with various metallic ions. Calculation of the second order optical nonlinearity was also carried out. The thermodynamic properties of Cp,m0, Sm0 and 77°m were calculated and correlative equations between the thermodynamic properties and temperatures were also obtained.

Reactive intermediates in the reaction of hydrazinecarbothioamides with 2-(bis(methylthio)methylene)malononitrile and ethyl 2-cyano-3,3-bis(methylthio)acrylate

Abstract: The reaction of N-substituted hydrazinecarbothioamides with both 2-(bis(methylthio)methylene)malononitrile and ethyl 2-cyano-3,3-bis(methylthio)acrylate afforded various heterocyclic rings such as 5-amino-4-cyano-3-(methylthio)-N-phenyl-1H-pyrazole-1-carbothioamide, 5-amino-3-(methylthio)-1H-pyrazole-4-carbonitrile, 4-substituted-3-(substituted amino)-1H-1,2,4-triazole-5(4H)-thione, ethyl 5-amino-3-(methylthio)-1-(substituted carbamothioyl)-1H-pyrazole-4-carboxylate, and (Z)-ethyl 2-cyano-2-(5-(substituted amino)-1,3,4-thiadiazol-2(3H)-ylidene)acetate. However, under gentle heating, the reaction of the same starting substances behaved differently. The structure of the obtained products was fully characterized using different spectral techniques including infrared (IR), nuclear magnetic resonance (NMR), and mass spectrometry (MS) together with elemental analyses as well as single-crystal X-ray diffraction analysis. Graphical abstract: [Figure not available: see fulltext.].

The reactions of hydroiodide of 2-amino-1-substituted guanidine derivatives with aromatic isothiocyanates

In the reaction of hydroiodide of methyl ester of S-methylthio-semicarbazide with primary amines hydroiodides of 2-amino-1-substitutedguanidine were obtained (1). These compounds were then converted to respective 3-arylamino-4-substituted Δ2-1,2,4-triazoline-5-thione and 3- benzylamino-4-substituted Δ2-1,2,4 -triazoline-5-thione (2) in the reactions with isothiocyanates.