About (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine
(E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine (PubChem CID 155490752) has the molecular formula C22H16N8O2S2
and a molecular weight of 488.56 g/mol. Its IUPAC name is (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine.
Molecular Properties
| Compound Name | (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine |
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| PubChem CID | 155490752 |
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| Molecular Formula | C22H16N8O2S2 |
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| Molecular Weight | 488.56 g/mol |
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| Exact Mass | 488.08 |
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| IUPAC Name | (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine |
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| SMILES | O=[N+]([O-])c1ccc(-n2cc(CSc3nnc(-c4ccccc4)n3/N=C/c3cccs3)nn2)cc1 |
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| InChI | InChI=1S/C22H16N8O2S2/c31-30(32)19-10-8-18(9-11-19)28-14-17(24-27-28)15-34-22-26-25-21(16-5-2-1-3-6-16)29(22)23-13-20-7-4-12-33-20/h1-14H,15H2/b23-13+ |
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| InChIKey | JOSHVNNSCLXXPE-YDZHTSKRSA-N |
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| XLogP | 4.67 |
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| TPSA | 116.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 488.56 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine?
The IUPAC name of (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine (CID 155490752) is (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine.
What is the SMILES notation for (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine?
The canonical SMILES for (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine is O=[N+]([O-])c1ccc(-n2cc(CSc3nnc(-c4ccccc4)n3/N=C/c3cccs3)nn2)cc1.
What is the InChIKey of (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine?
The InChIKey is JOSHVNNSCLXXPE-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H16N8O2S2/c31-30(32)19-10-8-18(9-11-19)28-14-17(24-27-28)15-34-22-26-25-21(16-5-2-1-3-6-16)29(22)23-13-20-7-4-12-33-20/h1-14H,15H2/b23-13+.
What are the key properties of (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine?
(E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine has a molecular weight of 488.56 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine is sourced from PubChem (CID 155490752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).