2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol

C25H29F3N6O5 — CID 171066822

About 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol

2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol (PubChem CID 171066822) has the molecular formula C25H29F3N6O5 and a molecular weight of 550.54 g/mol. Its IUPAC name is 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol.

Molecular Properties

• Compound Name: 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol
• PubChem CID: 171066822
• Molecular Formula: C25H29F3N6O5
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.22
• IUPAC Name: 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol
• SMILES: OCCOc1cc(CNCCCCOCCOc2cc(-n3cnnc3)cc3[nH]ncc23)cc(OC(F)(F)F)c1
• InChI: InChI=1S/C25H29F3N6O5/c26-25(27,28)39-21-10-18(9-20(13-21)37-6-4-35)14-29-3-1-2-5-36-7-8-38-24-12-19(34-16-31-32-17-34)11-23-22(24)15-30-33-23/h9-13,15-17,29,35H,1-8,14H2,(H,30,33)
• InChIKey: LGQPTHAGGSQDIN-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 128.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol?

The IUPAC name of 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol (CID 171066822) is 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol.

What is the SMILES notation for 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol?

The canonical SMILES for 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol is OCCOc1cc(CNCCCCOCCOc2cc(-n3cnnc3)cc3[nH]ncc23)cc(OC(F)(F)F)c1.

What is the InChIKey of 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol?

The InChIKey is LGQPTHAGGSQDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O5/c26-25(27,28)39-21-10-18(9-20(13-21)37-6-4-35)14-29-3-1-2-5-36-7-8-38-24-12-19(34-16-31-32-17-34)11-23-22(24)15-30-33-23/h9-13,15-17,29,35H,1-8,14H2,(H,30,33).

What are the key properties of 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol?

2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol has a molecular weight of 550.54 g/mol, XLogP of 3.38, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol is sourced from PubChem (CID 171066822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).