HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 57900430Generated: October 27, 2026
2-(4-(2-chlorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-8-carboxylic acid
https://huagongshe.com/en/chemical/57900430
Identifiers & Physical Properties
| Molecular formula | C21H14ClN3O4S |
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| Average molar mass | 439.9 g/mol |
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| SMILES | O=C(O)c1ccc2c(c1)OCCc1cc(-c3n[nH]c(=O)n3-c3ccccc3Cl)sc1-2 |
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| InChIKey | CDRXXHDDIMGBCE-UHFFFAOYSA-N |
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| PubChem CID | 57900430 |
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Chemical & Physical Properties
| XLogP | 4.4 |
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| Topological polar surface area | 119 |
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| Hydrogen bond donors | 2 |
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| Hydrogen bond acceptors | 6 |
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| Rotatable bonds | 3 |
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| Heavy atoms | 30 |
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| Formal charge | 0 |
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| Complexity | 737 |
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![2-(4-(2-chlorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-8-carboxylic acid molecular structure](/img/chemical/57900430.png)