About 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 26937735) has the molecular formula C25H25ClN6S
and a molecular weight of 477.04 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione.
Molecular Properties
| Compound Name | 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione |
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| PubChem CID | 26937735 |
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| Molecular Formula | C25H25ClN6S |
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| Molecular Weight | 477.04 g/mol |
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| Exact Mass | 476.15 |
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| IUPAC Name | 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione |
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| SMILES | Cc1ccccc1-n1c(-c2cccnc2)nn(CN2CCN(c3ccccc3Cl)CC2)c1=S |
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| InChI | InChI=1S/C25H25ClN6S/c1-19-7-2-4-10-22(19)32-24(20-8-6-12-27-17-20)28-31(25(32)33)18-29-13-15-30(16-14-29)23-11-5-3-9-21(23)26/h2-12,17H,13-16,18H2,1H3 |
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| InChIKey | XRXONKVJSZLIGM-UHFFFAOYSA-N |
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| XLogP | 5.21 |
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| TPSA | 42.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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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 | 477.04 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 26937735) is 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione is Cc1ccccc1-n1c(-c2cccnc2)nn(CN2CCN(c3ccccc3Cl)CC2)c1=S.
What is the InChIKey of 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The InChIKey is XRXONKVJSZLIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6S/c1-19-7-2-4-10-22(19)32-24(20-8-6-12-27-17-20)28-31(25(32)33)18-29-13-15-30(16-14-29)23-11-5-3-9-21(23)26/h2-12,17H,13-16,18H2,1H3.
What are the key properties of 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione?
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 477.04 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 26937735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).