1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole

C21H25F13N6O4 — CID 132582700

IUPAC1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole
SMILESCOCCOCCOCCn1cc(COCc2cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)nn1
InChIInChI=1S/C21H25F13N6O4/c1-41-6-7-43-9-8-42-5-4-40-11-15(36-38-40)13-44-12-14-10-39(37-35-14)3-2-16(22,23)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34/h10-11H,2-9,12-13H2,1H3
InChIKeyGUSRONFKFBEXKQ-UHFFFAOYSA-N
MW672.44 g/mol
LogP4.39
Rot. Bonds20

About 1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole

1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole (PubChem CID 132582700) has the molecular formula C21H25F13N6O4 and a molecular weight of 672.44 g/mol. Its IUPAC name is 1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole.

Molecular Properties

Compound Name1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole
PubChem CID132582700
Molecular FormulaC21H25F13N6O4
Molecular Weight672.44 g/mol
Exact Mass672.17
IUPAC Name1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole
SMILESCOCCOCCOCCn1cc(COCc2cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)nn1
InChIInChI=1S/C21H25F13N6O4/c1-41-6-7-43-9-8-42-5-4-40-11-15(36-38-40)13-44-12-14-10-39(37-35-14)3-2-16(22,23)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34/h10-11H,2-9,12-13H2,1H3
InChIKeyGUSRONFKFBEXKQ-UHFFFAOYSA-N
XLogP4.39
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.44
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole?
The IUPAC name of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole (CID 132582700) is 1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole.
What is the SMILES notation for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole?
The canonical SMILES for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole is COCCOCCOCCn1cc(COCc2cn(CCC(F)(F)C(F)(F)C(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-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole?
The InChIKey is GUSRONFKFBEXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F13N6O4/c1-41-6-7-43-9-8-42-5-4-40-11-15(36-38-40)13-44-12-14-10-39(37-35-14)3-2-16(22,23)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34/h10-11H,2-9,12-13H2,1H3.
What are the key properties of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole?
1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole has a molecular weight of 672.44 g/mol, XLogP of 4.39, 20 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-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole is sourced from PubChem (CID 132582700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).