About 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1,3-oxazole
4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1,3-oxazole (PubChem CID 11478134) has the molecular formula C25H23F3N4O4S
and a molecular weight of 532.54 g/mol. Its IUPAC name is 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1,3-oxazole.
Molecular Properties
| Compound Name | 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1,3-oxazole |
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| PubChem CID | 11478134 |
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| Molecular Formula | C25H23F3N4O4S |
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| Molecular Weight | 532.54 g/mol |
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| Exact Mass | 532.14 |
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| IUPAC Name | 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1,3-oxazole |
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| SMILES | O=S(=O)(c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1)C(F)(F)F |
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| InChI | InChI=1S/C25H23F3N4O4S/c26-25(27,28)37(33,34)23-11-6-20(7-12-23)8-13-24-30-21(18-36-24)17-35-22-9-4-19(5-10-22)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+ |
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| InChIKey | RXYLXRAWMRFQFJ-MDWZMJQESA-N |
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| XLogP | 5.33 |
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| TPSA | 100.11 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.54 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1,3-oxazole?
The IUPAC name of 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1,3-oxazole (CID 11478134) is 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1,3-oxazole.
What is the SMILES notation for 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1,3-oxazole?
The canonical SMILES for 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1,3-oxazole is O=S(=O)(c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1)C(F)(F)F.
What is the InChIKey of 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1,3-oxazole?
The InChIKey is RXYLXRAWMRFQFJ-MDWZMJQESA-N. The full InChI is InChI=1S/C25H23F3N4O4S/c26-25(27,28)37(33,34)23-11-6-20(7-12-23)8-13-24-30-21(18-36-24)17-35-22-9-4-19(5-10-22)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+.
What are the key properties of 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1,3-oxazole?
4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 532.54 g/mol, XLogP of 5.33, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 11478134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).