38449-51-3

Basic information

• Product Name: 3-tert-butyl-1H-1,2,4-triazole-5-thiol
• Synonyms: 5-tert-Butyl-3-mercapto-1H-1,2,4-triazole;5-(tert-Butyl)-1H-1,2,4-triazole-3(2H)-thione;3-tert-butyl-1H-1,2,4-triazole-5-thiol;3-(1,1-DIMETHYLETHYL)-5-MERCAPTO-1,2,4-TRIAZOLE;5-(1,1-Dimethylethyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione
• CAS NO: 38449-51-3
• Molecular Formula: C₆H₁₁N₃S
• Molecular Weight: 157.23664
• EINECS: 253-939-5
• Mol File: 38449-51-3.mol
• Article Data: 9

Chemical Properties

• Melting Point: 205 °C
• Boiling Point: 193.5°C at 760 mmHg
• Flash Point: 70.8°C
• Appearance: /
• Density: 1.24g/cm³
• Vapor Pressure: 0.464mmHg at 25°C
• Refractive Index: 1.617
• PKA: 9.26±0.20(Predicted)
• CAS DataBase Reference: 3-tert-butyl-1H-1,2,4-triazole-5-thiol(CAS DataBase Reference)
• NIST Chemistry Reference: 3-tert-butyl-1H-1,2,4-triazole-5-thiol(38449-51-3)
• EPA Substance Registry System: 3-tert-butyl-1H-1,2,4-triazole-5-thiol(38449-51-3)

Safety Data

• Hazardous Substances Data: 38449-51-3(Hazardous Substances Data)

Usage

General Description

3-tert-Butyl-1H-1,2,4-triazole-5-thiol is a heterocyclic compound with the formula C6H10N3S. It is formed by substituting a thiol group onto the 5-position of a 1,2,4-triazole ring. The tert-butyl group at the 3-position provides steric hindrance, making the compound more stable and less prone to oxidation. This chemical has potential applications as a corrosion inhibitor, as a stabilizer for polymers, and as a pharmaceutical intermediate. It is also used as a ligand in coordination chemistry and has been studied for its antifungal and antimicrobial properties.

InChI:InChI=1/C6H11N3S/c1-6(2,3)4-7-5(10)9-8-4/h1-3H3,(H2,7,8,9,10)

Upstream product

• 42826-42-6 pivalohydrazide 
• 1147550-11-5 ammonium thiocyanate 
• 3282-30-2 pivaloyl chloride 
• 79-19-6 thiosemicarbazide 
• 123-91-1 1,4-dioxane 

Relevant articles and documents

3-Mercapto-1,2,4-triazoles and N-acylated thiosemicarbazides as metallo-β-lactamase inhibitors

The production of β-lactamases is an effective strategy by which pathogenic bacteria can develop resistance against β-lactam antibiotics. While inhibitors of serine-β-lactamases are widely used in combination therapy with β-lactam antibiotics, there are no clinically available inhibitors of metallo-β-lactamases (MBLs), and so there is a need for the development of such inhibitors. This work describes the optimisation of a lead inhibitor previously identified by fragment screening of a compound library. We also report that thiosemicarbazide intermediates in the syntheses of these compounds are also moderately potent inhibitors of the IMP-1 MBL from Pseudomonas aeruginosa. The interactions of these inhibitors with the active site of IMP-1 were examined using in silico methods.

1-Dimethylcarbamoyl-3-substituted-5-substituted-1H-1,2,4-triazoles

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1-N,N-Dimethylcarbamyl-3-tert.butyl-5-methylthio-1,2,4-triazole

Insects of the orders Coleoptera and Orthoptera and corn rootworms in particular are selectively killed in the presence of living plants by applying to the locus of the insects an effective amount of 1-N,N-dimethylcarbamyl-3-tert.butyl-5-methylthio-1,2,4-triazole. sp This application is a continuation-in-part of copending U.S. Ser. No. 662,171 filed Mar. 1, 1976, now U.S. Pat. No. 4,066,774.