About 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 23300039) has the molecular formula C22H26N6OS
and a molecular weight of 422.56 g/mol. Its IUPAC name is 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.
Molecular Properties
| Compound Name | 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione |
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| PubChem CID | 23300039 |
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| Molecular Formula | C22H26N6OS |
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| Molecular Weight | 422.56 g/mol |
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| Exact Mass | 422.19 |
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| IUPAC Name | 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione |
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| SMILES | C=CCn1c(-c2ccncc2)nn(CN2CCN(c3ccccc3OC)CC2)c1=S |
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| InChI | InChI=1S/C22H26N6OS/c1-3-12-27-21(18-8-10-23-11-9-18)24-28(22(27)30)17-25-13-15-26(16-14-25)19-6-4-5-7-20(19)29-2/h3-11H,1,12-17H2,2H3 |
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| InChIKey | WBMSAXLHFHHENZ-UHFFFAOYSA-N |
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| XLogP | 3.45 |
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| TPSA | 51.35 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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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 | 422.56 |
| LogP ≤ 5 | 3.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 23300039) is 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is C=CCn1c(-c2ccncc2)nn(CN2CCN(c3ccccc3OC)CC2)c1=S.
What is the InChIKey of 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is WBMSAXLHFHHENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-3-12-27-21(18-8-10-23-11-9-18)24-28(22(27)30)17-25-13-15-26(16-14-25)19-6-4-5-7-20(19)29-2/h3-11H,1,12-17H2,2H3.
What are the key properties of 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 422.56 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 23300039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).