68744-66-1

Basic information

• Product Name: 4-METHYL-5-(2-THIENYL)-4H-1,2,4-TRIAZOLE-3-THIOL
• Synonyms: AKOS BBS-00003486;4-METHYL-5-THIEN-2-YL-4H-1,2,4-TRIAZOLE-3-THIOL;4-METHYL-5-THIOPHEN-2-YL-4H-[1,2,4]TRIAZOLE-3-THIOL;4-METHYL-5-(2-THIENYL)-4H-1,2,4-TRIAZOLE-3-THIOL;ART-CHEM-BB B015773;BUTTPARK 31\03-39;TIMTEC-BB SBB007077;4-METHYL-5-(THIEN-2-YL)-1,2,4-TRIAZOLE-3-THIOL
• CAS NO: 68744-66-1
• Molecular Formula: C₇H₇N₃S₂
• Molecular Weight: 197.28
• Mol File: 68744-66-1.mol
• Article Data: 7

Chemical Properties

• Melting Point: 153 °C
• Boiling Point: 278.2°C at 760 mmHg
• Flash Point: 122.1°C
• Appearance: /
• Density: 1.5g/cm³
• Vapor Pressure: 0.00432mmHg at 25°C
• Refractive Index: 1.777
• PKA: 8.69±0.20(Predicted)
• CAS DataBase Reference: 4-METHYL-5-(2-THIENYL)-4H-1,2,4-TRIAZOLE-3-THIOL(CAS DataBase Reference)
• NIST Chemistry Reference: 4-METHYL-5-(2-THIENYL)-4H-1,2,4-TRIAZOLE-3-THIOL(68744-66-1)
• EPA Substance Registry System: 4-METHYL-5-(2-THIENYL)-4H-1,2,4-TRIAZOLE-3-THIOL(68744-66-1)

Safety Data

• Hazard Codes: Xi
• HazardClass: IRRITANT
• Hazardous Substances Data: 68744-66-1(Hazardous Substances Data)

Usage

General Description

4-Methyl-5-(2-thienyl)-4H-1,2,4-triazole-3-thiol is a complex organic compound configured with a 1,2,4-triazole ring, which is a nitrogen-containing five-membered heterocycle. The compound represents the integration of distinct functional groups. It includes a sulfur-containing thiol group and a thiophenic component, where the thiophenic group shares its sulfur atom with a five-membered heterocyclic ring. Studies related to this compound mostly involve the exploration of its synthesis and potential applications. Other detailed properties such as boiling point, molecular weight, density, and solubility are predicted theoretically and confirmed by experimental works. Safety, toxicological information, and environmental impact of this compound are yet to be thoroughly understood.

InChI:InChI=1/C7H7N3S2/c1-10-6(8-9-7(10)11)5-3-2-4-12-5/h2-4H,1H3,(H,9,11)

Upstream product

• 116850-74-9 1-(2-Thenoyl)-4-methylthiosemicarbazide 
• 144-55-8 sodium hydrogencarbonate 
• 527-72-0 2-thiophenylcarboxylic acid 
• 6610-29-3 4-methylthiosemicarbazide 
• 2361-27-5 2-thienylhydrazide 
• 556-61-6 methyl thioisocyanate 

Downstream Products

• 660417-64-1 2-(4-methyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-propionic acid 
• 586995-86-0 C₁₄H₁₃N₃S₂ 
• 497174-93-3 C₉H₉N₃O₂S₂ 
• 116850-58-9 3-(2-Thienyl)-4-methyl-5-methylsulfonyl-4H-1,2,4-triazole 

Relevant articles and documents

Synthesis, antifungal activity, 3d-qsar, and molecular docking study of novel menthol-derived 1,2,4-triazole-thioether compounds

A series of novel menthol derivatives containing 1,2,4-triazole-thioether moiety were designed, synthesized, characterized structurally, and evaluated biologically to explore more potent natural product-based antifungal agents. The bioassay results reveal

1,2,4-Triazolyl 5-Azaspiro[2.4]heptanes: Lead Identification and Early Lead Optimization of a New Series of Potent and Selective Dopamine D3 Receptor Antagonists

A novel series of 1,2,4-triazolyl 5-azaspiro[2.4]heptanes with high affinity and selectivity at the dopamine (DA) D3 receptor (D3R) is described. Some of these compounds also have high selectivity over the hERG channel and were characterized with respect to their pharmacokinetic properties both in vitro and in vivo during lead identification and early lead optimization phases. A few derivatives with overall favorable developability characteristics were selected for further late lead optimization studies.

Triazole derivatives as non-nucleoside inhibitors of HIV-1 reverse transcriptase-Structure-activity relationships and crystallographic analysis

A series of 3,4,5-trisubstituted 1,2,4-4H triazole derivatives was synthesized and investigated for HIV-1 reverse transcriptase inhibition. An X-ray structure with HIV-1 RT secured the binding mode and allowed the key interactions with the enzyme to be identified.