About N-methyl-4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
N-methyl-4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline (PubChem CID 11226043) has the molecular formula C26H26F3N5OS
and a molecular weight of 513.59 g/mol. Its IUPAC name is N-methyl-4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline.
Molecular Properties
| Compound Name | N-methyl-4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline |
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| PubChem CID | 11226043 |
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| Molecular Formula | C26H26F3N5OS |
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| Molecular Weight | 513.59 g/mol |
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| Exact Mass | 513.18 |
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| IUPAC Name | N-methyl-4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline |
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| SMILES | CN(Cc1coc(/C=C/c2ccc(SC(F)(F)F)cc2)n1)c1ccc(CCCCn2ccnn2)cc1 |
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| InChI | InChI=1S/C26H26F3N5OS/c1-33(23-10-5-20(6-11-23)4-2-3-16-34-17-15-30-32-34)18-22-19-35-25(31-22)14-9-21-7-12-24(13-8-21)36-26(27,28)29/h5-15,17,19H,2-4,16,18H2,1H3/b14-9+ |
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| InChIKey | LVUTXEGQSNUGJA-NTEUORMPSA-N |
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| XLogP | 6.71 |
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| TPSA | 59.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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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 | 513.59 |
| LogP ≤ 5 | 6.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-methyl-4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
The IUPAC name of N-methyl-4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline (CID 11226043) is N-methyl-4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline.
What is the SMILES notation for N-methyl-4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
The canonical SMILES for N-methyl-4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline is CN(Cc1coc(/C=C/c2ccc(SC(F)(F)F)cc2)n1)c1ccc(CCCCn2ccnn2)cc1.
What is the InChIKey of N-methyl-4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
The InChIKey is LVUTXEGQSNUGJA-NTEUORMPSA-N. The full InChI is InChI=1S/C26H26F3N5OS/c1-33(23-10-5-20(6-11-23)4-2-3-16-34-17-15-30-32-34)18-22-19-35-25(31-22)14-9-21-7-12-24(13-8-21)36-26(27,28)29/h5-15,17,19H,2-4,16,18H2,1H3/b14-9+.
What are the key properties of N-methyl-4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
N-methyl-4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline has a molecular weight of 513.59 g/mol, XLogP of 6.71, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline is sourced from PubChem (CID 11226043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).