About 4-[[4-[4-(triazol-1-yl)but-1-ynyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole
4-[[4-[4-(triazol-1-yl)but-1-ynyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole (PubChem CID 11203040) has the molecular formula C25H19F3N4O3S
and a molecular weight of 512.51 g/mol. Its IUPAC name is 4-[[4-[4-(triazol-1-yl)but-1-ynyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole.
Molecular Properties
| Compound Name | 4-[[4-[4-(triazol-1-yl)but-1-ynyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole |
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| PubChem CID | 11203040 |
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| Molecular Formula | C25H19F3N4O3S |
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| Molecular Weight | 512.51 g/mol |
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| Exact Mass | 512.11 |
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| IUPAC Name | 4-[[4-[4-(triazol-1-yl)but-1-ynyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole |
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| SMILES | O=S(c1ccc(/C=C/c2nc(COc3ccc(C#CCCn4ccnn4)cc3)co2)cc1)C(F)(F)F |
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| InChI | InChI=1S/C25H19F3N4O3S/c26-25(27,28)36(33)23-11-6-20(7-12-23)8-13-24-30-21(18-35-24)17-34-22-9-4-19(5-10-22)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,2,15,17H2/b13-8+ |
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| InChIKey | FHNDMTKCVCWDHP-MDWZMJQESA-N |
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| XLogP | 5.08 |
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| TPSA | 83.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.51 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[4-(triazol-1-yl)but-1-ynyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole?
The IUPAC name of 4-[[4-[4-(triazol-1-yl)but-1-ynyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole (CID 11203040) is 4-[[4-[4-(triazol-1-yl)but-1-ynyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole.
What is the SMILES notation for 4-[[4-[4-(triazol-1-yl)but-1-ynyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole?
The canonical SMILES for 4-[[4-[4-(triazol-1-yl)but-1-ynyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole is O=S(c1ccc(/C=C/c2nc(COc3ccc(C#CCCn4ccnn4)cc3)co2)cc1)C(F)(F)F.
What is the InChIKey of 4-[[4-[4-(triazol-1-yl)but-1-ynyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole?
The InChIKey is FHNDMTKCVCWDHP-MDWZMJQESA-N. The full InChI is InChI=1S/C25H19F3N4O3S/c26-25(27,28)36(33)23-11-6-20(7-12-23)8-13-24-30-21(18-35-24)17-34-22-9-4-19(5-10-22)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,2,15,17H2/b13-8+.
What are the key properties of 4-[[4-[4-(triazol-1-yl)but-1-ynyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole?
4-[[4-[4-(triazol-1-yl)but-1-ynyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 512.51 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(triazol-1-yl)but-1-ynyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 11203040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).