About 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone (PubChem CID 1241336) has the molecular formula C22H17N5O4S
and a molecular weight of 447.48 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone.
Molecular Properties
| Compound Name | 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone |
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| PubChem CID | 1241336 |
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| Molecular Formula | C22H17N5O4S |
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| Molecular Weight | 447.48 g/mol |
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| Exact Mass | 447.10 |
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| IUPAC Name | 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone |
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| SMILES | COc1ccc(-n2c(SCC(=O)c3ccc([N+](=O)[O-])cc3)nnc2-c2ccncc2)cc1 |
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| InChI | InChI=1S/C22H17N5O4S/c1-31-19-8-6-17(7-9-19)26-21(16-10-12-23-13-11-16)24-25-22(26)32-14-20(28)15-2-4-18(5-3-15)27(29)30/h2-13H,14H2,1H3 |
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| InChIKey | WSCPNCCVKNTLTH-UHFFFAOYSA-N |
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| XLogP | 4.22 |
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| TPSA | 113.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 447.48 |
| LogP ≤ 5 | 4.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone (CID 1241336) is 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone is COc1ccc(-n2c(SCC(=O)c3ccc([N+](=O)[O-])cc3)nnc2-c2ccncc2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
The InChIKey is WSCPNCCVKNTLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4S/c1-31-19-8-6-17(7-9-19)26-21(16-10-12-23-13-11-16)24-25-22(26)32-14-20(28)15-2-4-18(5-3-15)27(29)30/h2-13H,14H2,1H3.
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone has a molecular weight of 447.48 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 1241336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).