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

C25H29F3N6O4 — CID 171066904

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

2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]ethanol (PubChem CID 171066904) has the molecular formula C25H29F3N6O4 and a molecular weight of 534.54 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)phenyl]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)phenyl]ethanol
• PubChem CID: 171066904
• Molecular Formula: C25H29F3N6O4
• Molecular Weight: 534.54 g/mol
• Exact Mass: 534.22
• IUPAC Name: 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]ethanol
• SMILES: OCCc1cc(CNCCCCOCCOc2cc(-n3cnnc3)cc3[nH]ncc23)cc(OC(F)(F)F)c1
• InChI: InChI=1S/C25H29F3N6O4/c26-25(27,28)38-21-10-18(3-5-35)9-19(11-21)14-29-4-1-2-6-36-7-8-37-24-13-20(34-16-31-32-17-34)12-23-22(24)15-30-33-23/h9-13,15-17,29,35H,1-8,14H2,(H,30,33)
• InChIKey: CNCPYRMJNFRBTC-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 119.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)phenyl]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)phenyl]ethanol (CID 171066904) is 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]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)phenyl]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)phenyl]ethanol is OCCc1cc(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)phenyl]ethanol?

The InChIKey is CNCPYRMJNFRBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O4/c26-25(27,28)38-21-10-18(3-5-35)9-19(11-21)14-29-4-1-2-6-36-7-8-37-24-13-20(34-16-31-32-17-34)12-23-22(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)phenyl]ethanol?

2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]ethanol has a molecular weight of 534.54 g/mol, XLogP of 3.54, 15 rotatable bonds, 3 hydrogen bond donors, and 9 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)phenyl]ethanol is sourced from PubChem (CID 171066904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).