About 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole
1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole (PubChem CID 146565896) has the molecular formula C34H53N9O3
and a molecular weight of 635.86 g/mol. Its IUPAC name is 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole.
Molecular Properties
| Compound Name | 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole |
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| PubChem CID | 146565896 |
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| Molecular Formula | C34H53N9O3 |
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| Molecular Weight | 635.86 g/mol |
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| Exact Mass | 635.43 |
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| IUPAC Name | 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole |
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| SMILES | CCCCCC(CCCC)n1cc(COc2cc(OCc3cn(C(C)CC)nn3)cc(OCc3cn(C(C)CCC)nn3)c2)nn1 |
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| InChI | InChI=1S/C34H53N9O3/c1-7-11-13-16-31(15-12-8-2)43-22-30(37-40-43)25-46-34-18-32(44-23-28-20-41(38-35-28)26(5)10-4)17-33(19-34)45-24-29-21-42(39-36-29)27(6)14-9-3/h17-22,26-27,31H,7-16,23-25H2,1-6H3 |
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| InChIKey | PPLQQHFJILHSOC-UHFFFAOYSA-N |
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| XLogP | 7.84 |
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| TPSA | 119.82 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 635.86 |
| LogP ≤ 5 | 7.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole?
The IUPAC name of 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole (CID 146565896) is 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole.
What is the SMILES notation for 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole?
The canonical SMILES for 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole is CCCCCC(CCCC)n1cc(COc2cc(OCc3cn(C(C)CC)nn3)cc(OCc3cn(C(C)CCC)nn3)c2)nn1.
What is the InChIKey of 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole?
The InChIKey is PPLQQHFJILHSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N9O3/c1-7-11-13-16-31(15-12-8-2)43-22-30(37-40-43)25-46-34-18-32(44-23-28-20-41(38-35-28)26(5)10-4)17-33(19-34)45-24-29-21-42(39-36-29)27(6)14-9-3/h17-22,26-27,31H,7-16,23-25H2,1-6H3.
What are the key properties of 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole?
1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole has a molecular weight of 635.86 g/mol, XLogP of 7.84, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[[3-[(1-decan-5-yltriazol-4-yl)methoxy]-5-[(1-pentan-2-yltriazol-4-yl)methoxy]phenoxy]methyl]triazole is sourced from PubChem (CID 146565896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).