(E)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-phenylprop-2-enamide

C22H18FN5O2 — CID 121057985

IUPAC(E)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCOc1ccc2nnc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C22H18FN5O2/c23-18-9-7-17(8-10-18)22-26-25-19-11-13-21(27-28(19)22)30-15-14-24-20(29)12-6-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,24,29)/b12-6+
InChIKeyZDIHBZAMGFJYAQ-WUXMJOGZSA-N
MW403.42 g/mol
LogP3.14
Rot. Bonds7

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

(E)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-phenylprop-2-enamide (PubChem CID 121057985) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is (E)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-phenylprop-2-enamide
PubChem CID121057985
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name(E)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCOc1ccc2nnc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C22H18FN5O2/c23-18-9-7-17(8-10-18)22-26-25-19-11-13-21(27-28(19)22)30-15-14-24-20(29)12-6-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,24,29)/b12-6+
InChIKeyZDIHBZAMGFJYAQ-WUXMJOGZSA-N
XLogP3.14
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methylpropanamide
CID 42109215
2-ethoxy-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 42109222
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
N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 25283360
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-indol-1-ylacetamide
CID 121057947
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
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methoxypyridine-3-carboxamide
CID 121057982
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-(3-methoxyphenyl)acetamide
CID 121057923
2-(3,5-dimethylphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059415
3-methyl-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]butanamide
CID 25283366
2-(2,4-difluorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 121059403

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-phenylprop-2-enamide (CID 121057985) is (E)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NCCOc1ccc2nnc(-c3ccc(F)cc3)n2n1.
What is the InChIKey of (E)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-phenylprop-2-enamide?
The InChIKey is ZDIHBZAMGFJYAQ-WUXMJOGZSA-N. The full InChI is InChI=1S/C22H18FN5O2/c23-18-9-7-17(8-10-18)22-26-25-19-11-13-21(27-28(19)22)30-15-14-24-20(29)12-6-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,24,29)/b12-6+.
What are the key properties of (E)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-phenylprop-2-enamide?
(E)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-phenylprop-2-enamide has a molecular weight of 403.42 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 121057985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).