About 4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (PubChem CID 23575088) has the molecular formula C30H28N6O
and a molecular weight of 488.60 g/mol. Its IUPAC name is 4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.
Molecular Properties
| Compound Name | 4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile |
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| PubChem CID | 23575088 |
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| Molecular Formula | C30H28N6O |
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| Molecular Weight | 488.60 g/mol |
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| Exact Mass | 488.23 |
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| IUPAC Name | 4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile |
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| SMILES | CC(COc1ccccc1)N(Cc1ccc2ccccc2n1)Cc1nncn1Cc1ccc(C#N)cc1 |
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| InChI | InChI=1S/C30H28N6O/c1-23(21-37-28-8-3-2-4-9-28)35(19-27-16-15-26-7-5-6-10-29(26)33-27)20-30-34-32-22-36(30)18-25-13-11-24(17-31)12-14-25/h2-16,22-23H,18-21H2,1H3 |
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| InChIKey | KQJUAVOTFOWVTC-UHFFFAOYSA-N |
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| XLogP | 5.22 |
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| TPSA | 79.86 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 488.60 |
| LogP ≤ 5 | 5.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (CID 23575088) is 4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is CC(COc1ccccc1)N(Cc1ccc2ccccc2n1)Cc1nncn1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The InChIKey is KQJUAVOTFOWVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O/c1-23(21-37-28-8-3-2-4-9-28)35(19-27-16-15-26-7-5-6-10-29(26)33-27)20-30-34-32-22-36(30)18-25-13-11-24(17-31)12-14-25/h2-16,22-23H,18-21H2,1H3.
What are the key properties of 4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile has a molecular weight of 488.60 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 23575088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).