1-[3-(4-chlorophenyl)piperidin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone

C18H18ClN5O2 — CID 90649407

IUPAC1-[3-(4-chlorophenyl)piperidin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone
SMILESO=C(COc1ccc2nncn2n1)N1CCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H18ClN5O2/c19-15-5-3-13(4-6-15)14-2-1-9-23(10-14)18(25)11-26-17-8-7-16-21-20-12-24(16)22-17/h3-8,12,14H,1-2,9-11H2
InChIKeyKALABDKULYMJIZ-UHFFFAOYSA-N
MW371.83 g/mol
LogP2.56
Rot. Bonds4

About 1-[3-(4-chlorophenyl)piperidin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone

1-[3-(4-chlorophenyl)piperidin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone (PubChem CID 90649407) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)piperidin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)piperidin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone
PubChem CID90649407
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name1-[3-(4-chlorophenyl)piperidin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone
SMILESO=C(COc1ccc2nncn2n1)N1CCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H18ClN5O2/c19-15-5-3-13(4-6-15)14-2-1-9-23(10-14)18(25)11-26-17-8-7-16-21-20-12-24(16)22-17/h3-8,12,14H,1-2,9-11H2
InChIKeyKALABDKULYMJIZ-UHFFFAOYSA-N
XLogP2.56
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-(4-chlorophenyl)piperidin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone with MolForge

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Related Compounds

N-[[(3S)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]piperidin-3-yl]methyl]furan-2-carboxamide
CID 97283148
1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone
CID 91797865
(1R,5S)-6-propyl-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133112360
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 121146535
2-amino-1-[3-(4-chlorophenyl)pyrrolidin-1-yl]ethanone
CID 83541941
2-(4-chlorophenoxy)-1-(3-pyridazin-3-yloxypiperidin-1-yl)ethanone
CID 91627663
1-[3-(4-chlorophenyl)piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 118765182
1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone
CID 121146455
2-(4-chloro-2-cyclohexylphenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 78889023
1-[3-(4-chlorophenyl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 118779777
1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone
CID 70755407
2-(4-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535016

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)piperidin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)piperidin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone (CID 90649407) is 1-[3-(4-chlorophenyl)piperidin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)piperidin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)piperidin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone is O=C(COc1ccc2nncn2n1)N1CCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[3-(4-chlorophenyl)piperidin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone?
The InChIKey is KALABDKULYMJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c19-15-5-3-13(4-6-15)14-2-1-9-23(10-14)18(25)11-26-17-8-7-16-21-20-12-24(16)22-17/h3-8,12,14H,1-2,9-11H2.
What are the key properties of 1-[3-(4-chlorophenyl)piperidin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone?
1-[3-(4-chlorophenyl)piperidin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone has a molecular weight of 371.83 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)piperidin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone is sourced from PubChem (CID 90649407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).