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

C24H24FN5O2S — CID 121057898

IUPACN-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCC(C)Sc1ccc(CC(=O)NCCOc2ccc3nnc(-c4ccc(F)cc4)n3n2)cc1
InChIInChI=1S/C24H24FN5O2S/c1-16(2)33-20-9-3-17(4-10-20)15-22(31)26-13-14-32-23-12-11-21-27-28-24(30(21)29-23)18-5-7-19(25)8-6-18/h3-12,16H,13-15H2,1-2H3,(H,26,31)
InChIKeyZOTXPQKOAFRHAN-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.17
Rot. Bonds9

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

N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide (PubChem CID 121057898) has the molecular formula C24H24FN5O2S and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
PubChem CID121057898
Molecular FormulaC24H24FN5O2S
Molecular Weight465.55 g/mol
Exact Mass465.16
IUPAC NameN-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCC(C)Sc1ccc(CC(=O)NCCOc2ccc3nnc(-c4ccc(F)cc4)n3n2)cc1
InChIInChI=1S/C24H24FN5O2S/c1-16(2)33-20-9-3-17(4-10-20)15-22(31)26-13-14-32-23-12-11-21-27-28-24(30(21)29-23)18-5-7-19(25)8-6-18/h3-12,16H,13-15H2,1-2H3,(H,26,31)
InChIKeyZOTXPQKOAFRHAN-UHFFFAOYSA-N
XLogP4.17
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.17
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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Related Compounds

2-(4-ethoxyphenyl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide
CID 42109225
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methylpropanamide
CID 42109215
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide
CID 121057923
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(1H-indol-3-yl)acetamide
CID 121057936
1-(4-fluorophenyl)-3-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]urea
CID 42109959
2-(3,5-dimethylphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059415
2-ethoxy-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 42109222
3-methyl-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]butanamide
CID 25283366
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methoxypyridine-3-carboxamide
CID 121057982
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 121057957
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121057941
2-(3-ethoxyphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059420

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The IUPAC name of N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide (CID 121057898) is N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The canonical SMILES for N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide is CC(C)Sc1ccc(CC(=O)NCCOc2ccc3nnc(-c4ccc(F)cc4)n3n2)cc1.
What is the InChIKey of N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The InChIKey is ZOTXPQKOAFRHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2S/c1-16(2)33-20-9-3-17(4-10-20)15-22(31)26-13-14-32-23-12-11-21-27-28-24(30(21)29-23)18-5-7-19(25)8-6-18/h3-12,16H,13-15H2,1-2H3,(H,26,31).
What are the key properties of N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide has a molecular weight of 465.55 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide is sourced from PubChem (CID 121057898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).