1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methoxymethyl]triazole

C19H25F9N6O4 — CID 132582699

About 1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methoxymethyl]triazole

1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methoxymethyl]triazole (PubChem CID 132582699) has the molecular formula C19H25F9N6O4 and a molecular weight of 572.43 g/mol. Its IUPAC name is 1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methoxymethyl]triazole.

Molecular Properties

• Compound Name: 1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methoxymethyl]triazole
• PubChem CID: 132582699
• Molecular Formula: C19H25F9N6O4
• Molecular Weight: 572.43 g/mol
• Exact Mass: 572.18
• IUPAC Name: 1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methoxymethyl]triazole
• SMILES: COCCOCCOCCn1cc(COCc2cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)nn1
• InChI: InChI=1S/C19H25F9N6O4/c1-35-6-7-37-9-8-36-5-4-34-11-15(30-32-34)13-38-12-14-10-33(31-29-14)3-2-16(20,21)17(22,23)18(24,25)19(26,27)28/h10-11H,2-9,12-13H2,1H3
• InChIKey: CNNZRYYSKJQZJF-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 98.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.43
LogP ≤ 5	3.12
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methoxymethyl]triazole?

The IUPAC name of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methoxymethyl]triazole (CID 132582699) is 1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methoxymethyl]triazole.

What is the SMILES notation for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methoxymethyl]triazole?

The canonical SMILES for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methoxymethyl]triazole is COCCOCCOCCn1cc(COCc2cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)nn1.

What is the InChIKey of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methoxymethyl]triazole?

The InChIKey is CNNZRYYSKJQZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F9N6O4/c1-35-6-7-37-9-8-36-5-4-34-11-15(30-32-34)13-38-12-14-10-33(31-29-14)3-2-16(20,21)17(22,23)18(24,25)19(26,27)28/h10-11H,2-9,12-13H2,1H3.

What are the key properties of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methoxymethyl]triazole?

1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methoxymethyl]triazole has a molecular weight of 572.43 g/mol, XLogP of 3.12, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methoxymethyl]triazole is sourced from PubChem (CID 132582699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).