About 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone (PubChem CID 2411385) has the molecular formula C27H25N3O2S
and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone.
Molecular Properties
| Compound Name | 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone |
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| PubChem CID | 2411385 |
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| Molecular Formula | C27H25N3O2S |
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| Molecular Weight | 455.58 g/mol |
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| Exact Mass | 455.17 |
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| IUPAC Name | 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone |
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| SMILES | C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)c1ccc(-c2ccccc2)cc1 |
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| InChI | InChI=1S/C27H25N3O2S/c1-3-17-30-26(18-32-24-15-9-20(2)10-16-24)28-29-27(30)33-19-25(31)23-13-11-22(12-14-23)21-7-5-4-6-8-21/h3-16H,1,17-19H2,2H3 |
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| InChIKey | PFACFVKZFDAFCU-UHFFFAOYSA-N |
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| XLogP | 5.99 |
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| TPSA | 57.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 455.58 |
| LogP ≤ 5 | 5.99 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone (CID 2411385) is 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone is C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
The InChIKey is PFACFVKZFDAFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-3-17-30-26(18-32-24-15-9-20(2)10-16-24)28-29-27(30)33-19-25(31)23-13-11-22(12-14-23)21-7-5-4-6-8-21/h3-16H,1,17-19H2,2H3.
What are the key properties of 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone has a molecular weight of 455.58 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 2411385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).