About 4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole
4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole (PubChem CID 11455818) has the molecular formula C25H23F3N4O4S2
and a molecular weight of 564.61 g/mol. Its IUPAC name is 4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole.
Molecular Properties
| Compound Name | 4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole |
|---|
| PubChem CID | 11455818 |
|---|
| Molecular Formula | C25H23F3N4O4S2 |
|---|
| Molecular Weight | 564.61 g/mol |
|---|
| Exact Mass | 564.11 |
|---|
| IUPAC Name | 4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole |
|---|
| SMILES | O=S(c1ccc(/C=C/c2nc(CS(=O)(=O)c3ccc(CCCCn4ccnn4)cc3)co2)cc1)C(F)(F)F |
|---|
| InChI | InChI=1S/C25H23F3N4O4S2/c26-25(27,28)37(33)22-9-4-20(5-10-22)8-13-24-30-21(17-36-24)18-38(34,35)23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16-17H,1-3,15,18H2/b13-8+ |
|---|
| InChIKey | PKKQZGCWMHQWID-MDWZMJQESA-N |
|---|
| XLogP | 5.06 |
|---|
| TPSA | 107.95 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 564.61 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole?
The IUPAC name of 4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole (CID 11455818) is 4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole.
What is the SMILES notation for 4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole?
The canonical SMILES for 4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole is O=S(c1ccc(/C=C/c2nc(CS(=O)(=O)c3ccc(CCCCn4ccnn4)cc3)co2)cc1)C(F)(F)F.
What is the InChIKey of 4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole?
The InChIKey is PKKQZGCWMHQWID-MDWZMJQESA-N. The full InChI is InChI=1S/C25H23F3N4O4S2/c26-25(27,28)37(33)22-9-4-20(5-10-22)8-13-24-30-21(17-36-24)18-38(34,35)23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16-17H,1-3,15,18H2/b13-8+.
What are the key properties of 4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole?
4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 564.61 g/mol, XLogP of 5.06, 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]phenyl]sulfonylmethyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 11455818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).