About 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone (PubChem CID 3722295) has the molecular formula C29H32N6OS
and a molecular weight of 512.68 g/mol. Its IUPAC name is 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone.
Molecular Properties
| Compound Name | 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone |
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| PubChem CID | 3722295 |
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| Molecular Formula | C29H32N6OS |
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| Molecular Weight | 512.68 g/mol |
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| Exact Mass | 512.24 |
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| IUPAC Name | 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone |
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| SMILES | CCn1c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nnc1-c1ccc(N)cc1 |
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| InChI | InChI=1S/C29H32N6OS/c1-2-35-28(24-13-15-25(30)16-14-24)31-32-29(35)37-21-26(36)33-17-19-34(20-18-33)27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,27H,2,17-21,30H2,1H3 |
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| InChIKey | WURVTHOTBYOAOB-UHFFFAOYSA-N |
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| XLogP | 4.57 |
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| TPSA | 80.28 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.68 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone (CID 3722295) is 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone is CCn1c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nnc1-c1ccc(N)cc1.
What is the InChIKey of 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone?
The InChIKey is WURVTHOTBYOAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6OS/c1-2-35-28(24-13-15-25(30)16-14-24)31-32-29(35)37-21-26(36)33-17-19-34(20-18-33)27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,27H,2,17-21,30H2,1H3.
What are the key properties of 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone?
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone has a molecular weight of 512.68 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3722295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).