About 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxymethyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxymethyl]triazole
4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxymethyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxymethyl]triazole (PubChem CID 46864375) has the molecular formula C16H25FN6O6
and a molecular weight of 415.41 g/mol. Its IUPAC name is 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxymethyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxymethyl]triazole.
Molecular Properties
| Compound Name | 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxymethyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxymethyl]triazole |
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| PubChem CID | 46864375 |
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| Molecular Formula | C16H25FN6O6 |
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| Molecular Weight | 415.41 g/mol |
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| Exact Mass | 415.18 |
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| IUPAC Name | 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxymethyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxymethyl]triazole |
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| SMILES | Cc1ncc([N+](=O)[O-])n1CCOCn1cc(COCCOCCOCC[18F])nn1 |
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| InChI | InChI=1S/C16H25FN6O6/c1-14-18-10-16(23(24)25)22(14)3-5-29-13-21-11-15(19-20-21)12-28-9-8-27-7-6-26-4-2-17/h10-11H,2-9,12-13H2,1H3/i17-1 |
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| InChIKey | XVJQNGLEUWQHKE-SJPDSGJFSA-N |
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| XLogP | 0.88 |
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| TPSA | 128.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 415.41 |
| LogP ≤ 5 | 0.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxymethyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxymethyl]triazole?
The IUPAC name of 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxymethyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxymethyl]triazole (CID 46864375) is 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxymethyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxymethyl]triazole.
What is the SMILES notation for 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxymethyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxymethyl]triazole?
The canonical SMILES for 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxymethyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxymethyl]triazole is Cc1ncc([N+](=O)[O-])n1CCOCn1cc(COCCOCCOCC[18F])nn1.
What is the InChIKey of 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxymethyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxymethyl]triazole?
The InChIKey is XVJQNGLEUWQHKE-SJPDSGJFSA-N. The full InChI is InChI=1S/C16H25FN6O6/c1-14-18-10-16(23(24)25)22(14)3-5-29-13-21-11-15(19-20-21)12-28-9-8-27-7-6-26-4-2-17/h10-11H,2-9,12-13H2,1H3/i17-1.
What are the key properties of 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxymethyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxymethyl]triazole?
4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxymethyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxymethyl]triazole has a molecular weight of 415.41 g/mol, XLogP of 0.88, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxymethyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxymethyl]triazole is sourced from PubChem (CID 46864375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).