About 2-[4-[[2-[[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-chlorophenyl)acetamide
2-[4-[[2-[[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 155544086) has the molecular formula C28H24Cl2N8O4
and a molecular weight of 607.46 g/mol. Its IUPAC name is 2-[4-[[2-[[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-chlorophenyl)acetamide.
Molecular Properties
| Compound Name | 2-[4-[[2-[[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-chlorophenyl)acetamide |
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| PubChem CID | 155544086 |
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| Molecular Formula | C28H24Cl2N8O4 |
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| Molecular Weight | 607.46 g/mol |
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| Exact Mass | 606.13 |
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| IUPAC Name | 2-[4-[[2-[[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-chlorophenyl)acetamide |
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| SMILES | O=C(Cn1cc(COc2ccccc2OCc2cn(CC(=O)Nc3ccc(Cl)cc3)nn2)nn1)Nc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C28H24Cl2N8O4/c29-19-5-9-21(10-6-19)31-27(39)15-37-13-23(33-35-37)17-41-25-3-1-2-4-26(25)42-18-24-14-38(36-34-24)16-28(40)32-22-11-7-20(30)8-12-22/h1-14H,15-18H2,(H,31,39)(H,32,40) |
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| InChIKey | HYNKBGBUDSDHFA-UHFFFAOYSA-N |
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| XLogP | 4.61 |
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| TPSA | 138.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 607.46 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[2-[[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[4-[[2-[[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-chlorophenyl)acetamide (CID 155544086) is 2-[4-[[2-[[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[4-[[2-[[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[4-[[2-[[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-chlorophenyl)acetamide is O=C(Cn1cc(COc2ccccc2OCc2cn(CC(=O)Nc3ccc(Cl)cc3)nn2)nn1)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[[2-[[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-chlorophenyl)acetamide?
The InChIKey is HYNKBGBUDSDHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N8O4/c29-19-5-9-21(10-6-19)31-27(39)15-37-13-23(33-35-37)17-41-25-3-1-2-4-26(25)42-18-24-14-38(36-34-24)16-28(40)32-22-11-7-20(30)8-12-22/h1-14H,15-18H2,(H,31,39)(H,32,40).
What are the key properties of 2-[4-[[2-[[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-chlorophenyl)acetamide?
2-[4-[[2-[[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 607.46 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 155544086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).