About 2-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
2-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 78905519) has the molecular formula C21H22ClN5OS
and a molecular weight of 427.96 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.
Molecular Properties
| Compound Name | 2-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione |
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| PubChem CID | 78905519 |
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| Molecular Formula | C21H22ClN5OS |
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| Molecular Weight | 427.96 g/mol |
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| Exact Mass | 427.12 |
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| IUPAC Name | 2-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione |
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| SMILES | C=CCn1c(-c2cccnc2)nn(CN2CCOC(c3ccc(Cl)cc3)C2)c1=S |
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| InChI | InChI=1S/C21H22ClN5OS/c1-2-10-26-20(17-4-3-9-23-13-17)24-27(21(26)29)15-25-11-12-28-19(14-25)16-5-7-18(22)8-6-16/h2-9,13,19H,1,10-12,14-15H2 |
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| InChIKey | HWCYUMRQVWQFNY-UHFFFAOYSA-N |
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| XLogP | 4.35 |
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| TPSA | 48.11 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 427.96 |
| LogP ≤ 5 | 4.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 78905519) is 2-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is C=CCn1c(-c2cccnc2)nn(CN2CCOC(c3ccc(Cl)cc3)C2)c1=S.
What is the InChIKey of 2-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The InChIKey is HWCYUMRQVWQFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5OS/c1-2-10-26-20(17-4-3-9-23-13-17)24-27(21(26)29)15-25-11-12-28-19(14-25)16-5-7-18(22)8-6-16/h2-9,13,19H,1,10-12,14-15H2.
What are the key properties of 2-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
2-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 427.96 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 78905519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).