About 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 24663813) has the molecular formula C25H22ClN7S
and a molecular weight of 488.02 g/mol. Its IUPAC name is 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile.
Molecular Properties
| Compound Name | 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile |
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| PubChem CID | 24663813 |
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| Molecular Formula | C25H22ClN7S |
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| Molecular Weight | 488.02 g/mol |
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| Exact Mass | 487.13 |
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| IUPAC Name | 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile |
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| SMILES | N#Cc1ccnc(N2CCN(Cn3nc(-c4ccc(Cl)cc4)n(-c4ccccc4)c3=S)CC2)c1 |
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| InChI | InChI=1S/C25H22ClN7S/c26-21-8-6-20(7-9-21)24-29-32(25(34)33(24)22-4-2-1-3-5-22)18-30-12-14-31(15-13-30)23-16-19(17-27)10-11-28-23/h1-11,16H,12-15,18H2 |
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| InChIKey | HYCOMTWJBWTWID-UHFFFAOYSA-N |
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| XLogP | 4.77 |
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| TPSA | 65.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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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 | 488.02 |
| LogP ≤ 5 | 4.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 24663813) is 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CCN(Cn3nc(-c4ccc(Cl)cc4)n(-c4ccccc4)c3=S)CC2)c1.
What is the InChIKey of 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is HYCOMTWJBWTWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7S/c26-21-8-6-20(7-9-21)24-29-32(25(34)33(24)22-4-2-1-3-5-22)18-30-12-14-31(15-13-30)23-16-19(17-27)10-11-28-23/h1-11,16H,12-15,18H2.
What are the key properties of 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 488.02 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 24663813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).