2-(4-chlorophenoxy)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide

C21H17ClFN5O3 — CID 42109241

IUPAC2-(4-chlorophenoxy)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCCOc1ccc2nnc(-c3cccc(F)c3)n2n1
InChIInChI=1S/C21H17ClFN5O3/c22-15-4-6-17(7-5-15)31-13-19(29)24-10-11-30-20-9-8-18-25-26-21(28(18)27-20)14-2-1-3-16(23)12-14/h1-9,12H,10-11,13H2,(H,24,29)
InChIKeyICZAJOYJBZABQO-UHFFFAOYSA-N
MW441.85 g/mol
LogP3.16
Rot. Bonds8

About 2-(4-chlorophenoxy)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide

2-(4-chlorophenoxy)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide (PubChem CID 42109241) has the molecular formula C21H17ClFN5O3 and a molecular weight of 441.85 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide
PubChem CID42109241
Molecular FormulaC21H17ClFN5O3
Molecular Weight441.85 g/mol
Exact Mass441.10
IUPAC Name2-(4-chlorophenoxy)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCCOc1ccc2nnc(-c3cccc(F)c3)n2n1
InChIInChI=1S/C21H17ClFN5O3/c22-15-4-6-17(7-5-15)31-13-19(29)24-10-11-30-20-9-8-18-25-26-21(28(18)27-20)14-2-1-3-16(23)12-14/h1-9,12H,10-11,13H2,(H,24,29)
InChIKeyICZAJOYJBZABQO-UHFFFAOYSA-N
XLogP3.16
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide (CID 42109241) is 2-(4-chlorophenoxy)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide is O=C(COc1ccc(Cl)cc1)NCCOc1ccc2nnc(-c3cccc(F)c3)n2n1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide?
The InChIKey is ICZAJOYJBZABQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O3/c22-15-4-6-17(7-5-15)31-13-19(29)24-10-11-30-20-9-8-18-25-26-21(28(18)27-20)14-2-1-3-16(23)12-14/h1-9,12H,10-11,13H2,(H,24,29).
What are the key properties of 2-(4-chlorophenoxy)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide?
2-(4-chlorophenoxy)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide has a molecular weight of 441.85 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide is sourced from PubChem (CID 42109241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).