A1B3P
1-[(3R)-3-hydroxy-3-(1H-1,2,3-triazol-4-yl)pyrrolidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one
| Created: | 2025-03-21 |
| Last modified: | 2025-04-02 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 40 |
| Chiral Atom Count | 1 |
| Bond Count | 42 |
| Aromatic Bond Count | 11 |
Chemical Component Summary | |
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| Name | 1-[(3R)-3-hydroxy-3-(1H-1,2,3-triazol-4-yl)pyrrolidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one |
| Systematic Name (OpenEye OEToolkits) | 2-(2-methylsulfanylphenyl)-1-[(3~{R})-3-oxidanyl-3-(1~{H}-1,2,3-triazol-4-yl)pyrrolidin-1-yl]ethanone |
| Formula | C15 H18 N4 O2 S |
| Molecular Weight | 318.394 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CSc1ccccc1CC(=O)N1CCC(O)(C1)c1c[NH]nn1 |
| SMILES | CACTVS | 3.385 | CSc1ccccc1CC(=O)N2CC[C](O)(C2)c3c[nH]nn3 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1CC(=O)N2CCC(C2)(c3c[nH]nn3)O |
| Canonical SMILES | CACTVS | 3.385 | CSc1ccccc1CC(=O)N2CC[C@@](O)(C2)c3c[nH]nn3 |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1CC(=O)N2CC[C@@](C2)(c3c[nH]nn3)O |
| InChI | InChI | 1.06 | InChI=1S/C15H18N4O2S/c1-22-12-5-3-2-4-11(12)8-14(20)19-7-6-15(21,10-19)13-9-16-18-17-13/h2-5,9,21H,6-8,10H2,1H3,(H,16,17,18)/t15-/m1/s1 |
| InChIKey | InChI | 1.06 | SBDJWGHKLQGOOQ-OAHLLOKOSA-N |
