About 4-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione
4-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione (PubChem CID 11226239) has the molecular formula C25H23BrFN5S
and a molecular weight of 524.46 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione.
Molecular Properties
| Compound Name | 4-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione |
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| PubChem CID | 11226239 |
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| Molecular Formula | C25H23BrFN5S |
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| Molecular Weight | 524.46 g/mol |
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| Exact Mass | 523.08 |
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| IUPAC Name | 4-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione |
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| SMILES | Fc1ccc(N2CCN(Cn3nc(-c4ccccc4)n(-c4ccc(Br)cc4)c3=S)CC2)cc1 |
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| InChI | InChI=1S/C25H23BrFN5S/c26-20-6-10-23(11-7-20)32-24(19-4-2-1-3-5-19)28-31(25(32)33)18-29-14-16-30(17-15-29)22-12-8-21(27)9-13-22/h1-13H,14-18H2 |
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| InChIKey | AGMZBTBWARNXPV-UHFFFAOYSA-N |
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| XLogP | 5.75 |
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| TPSA | 29.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.46 |
| LogP ≤ 5 | 5.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 4-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 4-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione (CID 11226239) is 4-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione is Fc1ccc(N2CCN(Cn3nc(-c4ccccc4)n(-c4ccc(Br)cc4)c3=S)CC2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione?
The InChIKey is AGMZBTBWARNXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrFN5S/c26-20-6-10-23(11-7-20)32-24(19-4-2-1-3-5-19)28-31(25(32)33)18-29-14-16-30(17-15-29)22-12-8-21(27)9-13-22/h1-13H,14-18H2.
What are the key properties of 4-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione?
4-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione has a molecular weight of 524.46 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 11226239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).