About 2-methyl-4-[4-[3-methyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-2-phenoxyphenyl]-1,2,4-triazol-3-one
2-methyl-4-[4-[3-methyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-2-phenoxyphenyl]-1,2,4-triazol-3-one (PubChem CID 178108947) has the molecular formula C29H25N7O3
and a molecular weight of 519.57 g/mol. Its IUPAC name is 2-methyl-4-[4-[3-methyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-2-phenoxyphenyl]-1,2,4-triazol-3-one.
Molecular Properties
| Compound Name | 2-methyl-4-[4-[3-methyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-2-phenoxyphenyl]-1,2,4-triazol-3-one |
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| PubChem CID | 178108947 |
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| Molecular Formula | C29H25N7O3 |
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| Molecular Weight | 519.57 g/mol |
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| Exact Mass | 519.20 |
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| IUPAC Name | 2-methyl-4-[4-[3-methyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-2-phenoxyphenyl]-1,2,4-triazol-3-one |
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| SMILES | Cc1c(-c2ccc(-n3cnn(C)c3=O)c(Oc3ccccc3)c2)ccnc1N1CCN(c2cccnc2)C1=O |
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| InChI | InChI=1S/C29H25N7O3/c1-20-24(12-14-31-27(20)35-16-15-34(29(35)38)22-7-6-13-30-18-22)21-10-11-25(36-19-32-33(2)28(36)37)26(17-21)39-23-8-4-3-5-9-23/h3-14,17-19H,15-16H2,1-2H3 |
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| InChIKey | SWKWLBOMHXKCFL-UHFFFAOYSA-N |
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| XLogP | 4.58 |
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| TPSA | 98.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.57 |
| LogP ≤ 5 | 4.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-methyl-4-[4-[3-methyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-2-phenoxyphenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-4-[4-[3-methyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-2-phenoxyphenyl]-1,2,4-triazol-3-one (CID 178108947) is 2-methyl-4-[4-[3-methyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-2-phenoxyphenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-4-[4-[3-methyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-2-phenoxyphenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-4-[4-[3-methyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-2-phenoxyphenyl]-1,2,4-triazol-3-one is Cc1c(-c2ccc(-n3cnn(C)c3=O)c(Oc3ccccc3)c2)ccnc1N1CCN(c2cccnc2)C1=O.
What is the InChIKey of 2-methyl-4-[4-[3-methyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-2-phenoxyphenyl]-1,2,4-triazol-3-one?
The InChIKey is SWKWLBOMHXKCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O3/c1-20-24(12-14-31-27(20)35-16-15-34(29(35)38)22-7-6-13-30-18-22)21-10-11-25(36-19-32-33(2)28(36)37)26(17-21)39-23-8-4-3-5-9-23/h3-14,17-19H,15-16H2,1-2H3.
What are the key properties of 2-methyl-4-[4-[3-methyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-2-phenoxyphenyl]-1,2,4-triazol-3-one?
2-methyl-4-[4-[3-methyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-2-phenoxyphenyl]-1,2,4-triazol-3-one has a molecular weight of 519.57 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[3-methyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-2-phenoxyphenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 178108947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).