A DFT Study and Hirshfeld Surface Analysis of the Molecular Structures, Radical Scavenging Abilities and ADMET Properties of 2-Methylthio(methylsulfonyl)-[1,2,4]triazolo [1,5-<i>a</i>]quinazolines: Guidance for Antioxidant Drug Design
Optimisation at B3LYP/6-311G(d,p) was used in a DFT study of the characteristics of 2-methylthio(methylsulfonyl)-triazoloquinazolines (<b>1</b>, <b>2</b>). The design-critical role of intramolecular hydrogen bonding in stabilising both structures is emphasised. The stability of a crystal is a conseq...
Furkejuvvon:
| Váldodahkkit: | , , |
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| Materiálatiipa: | Artigo |
| Giella: | Inglês |
| Almmustuhtton: |
MDPI AG
2023-07-01
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| Ráidu: | Crystals |
| Fáttát: | |
| Liŋkkat: | https://www.mdpi.com/2073-4352/13/7/1086 |
| Fáddágilkorat: |
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