4-[2-(2-(18F)fluoroethoxy)ethoxymethyl]-1-[3-[2-(2-nitroimidazol-1-yl)ethoxy]propyl]triazole

C15H23FN6O5 — CID 46215582

About 4-[2-(2-(18F)fluoroethoxy)ethoxymethyl]-1-[3-[2-(2-nitroimidazol-1-yl)ethoxy]propyl]triazole

4-[2-(2-(18F)fluoroethoxy)ethoxymethyl]-1-[3-[2-(2-nitroimidazol-1-yl)ethoxy]propyl]triazole (PubChem CID 46215582) has the molecular formula C15H23FN6O5 and a molecular weight of 385.39 g/mol. Its IUPAC name is 4-[2-(2-(18F)fluoroethoxy)ethoxymethyl]-1-[3-[2-(2-nitroimidazol-1-yl)ethoxy]propyl]triazole.

Molecular Properties

• Compound Name: 4-[2-(2-(18F)fluoroethoxy)ethoxymethyl]-1-[3-[2-(2-nitroimidazol-1-yl)ethoxy]propyl]triazole
• PubChem CID: 46215582
• Molecular Formula: C15H23FN6O5
• Molecular Weight: 385.39 g/mol
• Exact Mass: 385.17
• IUPAC Name: 4-[2-(2-(18F)fluoroethoxy)ethoxymethyl]-1-[3-[2-(2-nitroimidazol-1-yl)ethoxy]propyl]triazole
• SMILES: O=[N+]([O-])c1nccn1CCOCCCn1cc(COCCOCC[18F])nn1
• InChI: InChI=1S/C15H23FN6O5/c16-2-8-26-10-11-27-13-14-12-21(19-18-14)4-1-7-25-9-6-20-5-3-17-15(20)22(23)24/h3,5,12H,1-2,4,6-11,13H2/i16-1
• InChIKey: NDHWEJCZWGVXOS-GKTGUEEDSA-N
• XLogP: 0.99
• TPSA: 119.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.39
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-(18F)fluoroethoxy)ethoxymethyl]-1-[3-[2-(2-nitroimidazol-1-yl)ethoxy]propyl]triazole?

The IUPAC name of 4-[2-(2-(18F)fluoroethoxy)ethoxymethyl]-1-[3-[2-(2-nitroimidazol-1-yl)ethoxy]propyl]triazole (CID 46215582) is 4-[2-(2-(18F)fluoroethoxy)ethoxymethyl]-1-[3-[2-(2-nitroimidazol-1-yl)ethoxy]propyl]triazole.

What is the SMILES notation for 4-[2-(2-(18F)fluoroethoxy)ethoxymethyl]-1-[3-[2-(2-nitroimidazol-1-yl)ethoxy]propyl]triazole?

The canonical SMILES for 4-[2-(2-(18F)fluoroethoxy)ethoxymethyl]-1-[3-[2-(2-nitroimidazol-1-yl)ethoxy]propyl]triazole is O=[N+]([O-])c1nccn1CCOCCCn1cc(COCCOCC[18F])nn1.

What is the InChIKey of 4-[2-(2-(18F)fluoroethoxy)ethoxymethyl]-1-[3-[2-(2-nitroimidazol-1-yl)ethoxy]propyl]triazole?

The InChIKey is NDHWEJCZWGVXOS-GKTGUEEDSA-N. The full InChI is InChI=1S/C15H23FN6O5/c16-2-8-26-10-11-27-13-14-12-21(19-18-14)4-1-7-25-9-6-20-5-3-17-15(20)22(23)24/h3,5,12H,1-2,4,6-11,13H2/i16-1.

What are the key properties of 4-[2-(2-(18F)fluoroethoxy)ethoxymethyl]-1-[3-[2-(2-nitroimidazol-1-yl)ethoxy]propyl]triazole?

4-[2-(2-(18F)fluoroethoxy)ethoxymethyl]-1-[3-[2-(2-nitroimidazol-1-yl)ethoxy]propyl]triazole has a molecular weight of 385.39 g/mol, XLogP of 0.99, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-(18F)fluoroethoxy)ethoxymethyl]-1-[3-[2-(2-nitroimidazol-1-yl)ethoxy]propyl]triazole is sourced from PubChem (CID 46215582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).