About 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 17445551) has the molecular formula C19H24N6S
and a molecular weight of 368.51 g/mol. Its IUPAC name is 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.
Molecular Properties
| Compound Name | 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione |
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| PubChem CID | 17445551 |
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| Molecular Formula | C19H24N6S |
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| Molecular Weight | 368.51 g/mol |
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| Exact Mass | 368.18 |
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| IUPAC Name | 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione |
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| SMILES | CN(Cc1ccc(N(C)C)cc1)Cn1nc(-c2cccnc2)n(C)c1=S |
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| InChI | InChI=1S/C19H24N6S/c1-22(2)17-9-7-15(8-10-17)13-23(3)14-25-19(26)24(4)18(21-25)16-6-5-11-20-12-16/h5-12H,13-14H2,1-4H3 |
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| InChIKey | INSKBOFBXOVPEA-UHFFFAOYSA-N |
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| XLogP | 3.17 |
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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 | 6 |
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| Heavy Atoms | 26 |
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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 | 368.51 |
| LogP ≤ 5 | 3.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 17445551) is 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is CN(Cc1ccc(N(C)C)cc1)Cn1nc(-c2cccnc2)n(C)c1=S.
What is the InChIKey of 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The InChIKey is INSKBOFBXOVPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6S/c1-22(2)17-9-7-15(8-10-17)13-23(3)14-25-19(26)24(4)18(21-25)16-6-5-11-20-12-16/h5-12H,13-14H2,1-4H3.
What are the key properties of 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 368.51 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 17445551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).