3-[4-[[4-[[1-(2,3-dihydroxypropyl)triazol-4-yl]methoxy]-2,2,3,3-tetrafluorobutoxy]methyl]triazol-1-yl]propane-1,2-diol

C16H24F4N6O6 — CID 134574200

About 3-[4-[[4-[[1-(2,3-dihydroxypropyl)triazol-4-yl]methoxy]-2,2,3,3-tetrafluorobutoxy]methyl]triazol-1-yl]propane-1,2-diol

3-[4-[[4-[[1-(2,3-dihydroxypropyl)triazol-4-yl]methoxy]-2,2,3,3-tetrafluorobutoxy]methyl]triazol-1-yl]propane-1,2-diol (PubChem CID 134574200) has the molecular formula C16H24F4N6O6 and a molecular weight of 472.40 g/mol. Its IUPAC name is 3-[4-[[4-[[1-(2,3-dihydroxypropyl)triazol-4-yl]methoxy]-2,2,3,3-tetrafluorobutoxy]methyl]triazol-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[4-[[4-[[1-(2,3-dihydroxypropyl)triazol-4-yl]methoxy]-2,2,3,3-tetrafluorobutoxy]methyl]triazol-1-yl]propane-1,2-diol
• PubChem CID: 134574200
• Molecular Formula: C16H24F4N6O6
• Molecular Weight: 472.40 g/mol
• Exact Mass: 472.17
• IUPAC Name: 3-[4-[[4-[[1-(2,3-dihydroxypropyl)triazol-4-yl]methoxy]-2,2,3,3-tetrafluorobutoxy]methyl]triazol-1-yl]propane-1,2-diol
• SMILES: OCC(O)Cn1cc(COCC(F)(F)C(F)(F)COCc2cn(CC(O)CO)nn2)nn1
• InChI: InChI=1S/C16H24F4N6O6/c17-15(18,9-31-7-11-1-25(23-21-11)3-13(29)5-27)16(19,20)10-32-8-12-2-26(24-22-12)4-14(30)6-28/h1-2,13-14,27-30H,3-10H2
• InChIKey: DUKPQYLXYPALNT-UHFFFAOYSA-N
• XLogP: -1.42
• TPSA: 160.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.40
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[1-(2,3-dihydroxypropyl)triazol-4-yl]methoxy]-2,2,3,3-tetrafluorobutoxy]methyl]triazol-1-yl]propane-1,2-diol?

The IUPAC name of 3-[4-[[4-[[1-(2,3-dihydroxypropyl)triazol-4-yl]methoxy]-2,2,3,3-tetrafluorobutoxy]methyl]triazol-1-yl]propane-1,2-diol (CID 134574200) is 3-[4-[[4-[[1-(2,3-dihydroxypropyl)triazol-4-yl]methoxy]-2,2,3,3-tetrafluorobutoxy]methyl]triazol-1-yl]propane-1,2-diol.

What is the SMILES notation for 3-[4-[[4-[[1-(2,3-dihydroxypropyl)triazol-4-yl]methoxy]-2,2,3,3-tetrafluorobutoxy]methyl]triazol-1-yl]propane-1,2-diol?

The canonical SMILES for 3-[4-[[4-[[1-(2,3-dihydroxypropyl)triazol-4-yl]methoxy]-2,2,3,3-tetrafluorobutoxy]methyl]triazol-1-yl]propane-1,2-diol is OCC(O)Cn1cc(COCC(F)(F)C(F)(F)COCc2cn(CC(O)CO)nn2)nn1.

What is the InChIKey of 3-[4-[[4-[[1-(2,3-dihydroxypropyl)triazol-4-yl]methoxy]-2,2,3,3-tetrafluorobutoxy]methyl]triazol-1-yl]propane-1,2-diol?

The InChIKey is DUKPQYLXYPALNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F4N6O6/c17-15(18,9-31-7-11-1-25(23-21-11)3-13(29)5-27)16(19,20)10-32-8-12-2-26(24-22-12)4-14(30)6-28/h1-2,13-14,27-30H,3-10H2.

What are the key properties of 3-[4-[[4-[[1-(2,3-dihydroxypropyl)triazol-4-yl]methoxy]-2,2,3,3-tetrafluorobutoxy]methyl]triazol-1-yl]propane-1,2-diol?

3-[4-[[4-[[1-(2,3-dihydroxypropyl)triazol-4-yl]methoxy]-2,2,3,3-tetrafluorobutoxy]methyl]triazol-1-yl]propane-1,2-diol has a molecular weight of 472.40 g/mol, XLogP of -1.42, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[[1-(2,3-dihydroxypropyl)triazol-4-yl]methoxy]-2,2,3,3-tetrafluorobutoxy]methyl]triazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 134574200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).