2-(cyclohexen-1-yl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone

C17H22N6O — CID 136526716

IUPAC2-(cyclohexen-1-yl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
SMILESO=C(CC1=CCCCC1)N1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C17H22N6O/c24-17(12-14-4-2-1-3-5-14)22-10-8-21(9-11-22)16-7-6-15-19-18-13-23(15)20-16/h4,6-7,13H,1-3,5,8-12H2
InChIKeyPKIBNDKZARJFGO-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.66
Rot. Bonds3

About 2-(cyclohexen-1-yl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone

2-(cyclohexen-1-yl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone (PubChem CID 136526716) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
PubChem CID136526716
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name2-(cyclohexen-1-yl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
SMILESO=C(CC1=CCCCC1)N1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C17H22N6O/c24-17(12-14-4-2-1-3-5-14)22-10-8-21(9-11-22)16-7-6-15-19-18-13-23(15)20-16/h4,6-7,13H,1-3,5,8-12H2
InChIKeyPKIBNDKZARJFGO-UHFFFAOYSA-N
XLogP1.66
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 166884322
2-[3,5-bis(trifluoromethyl)phenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 162386646
2-[3-(difluoromethyl)-4-fluorophenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 162386637
N-(2-hydroxyethyl)-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzamide
CID 162386553
2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 162386724
1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134161428
6-[4-[3-(4-benzylphenyl)prop-1-en-2-yl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 166884300
1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 86894836
piperidin-3-yl-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
CID 119879754
1-[(4-fluorophenyl)methyl]-6-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carbonyl]piperidin-2-one
CID 163358361
2-[4-[6-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol
CID 165434332
(2-ethyloxan-3-yl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
CID 128995882

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(cyclohexen-1-yl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone (CID 136526716) is 2-(cyclohexen-1-yl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone is O=C(CC1=CCCCC1)N1CCN(c2ccc3nncn3n2)CC1.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
The InChIKey is PKIBNDKZARJFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c24-17(12-14-4-2-1-3-5-14)22-10-8-21(9-11-22)16-7-6-15-19-18-13-23(15)20-16/h4,6-7,13H,1-3,5,8-12H2.
What are the key properties of 2-(cyclohexen-1-yl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
2-(cyclohexen-1-yl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone has a molecular weight of 326.40 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 136526716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).