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

C22H22N6O2 — CID 162386525

IUPAC1-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCN(c3ccc4nnc(-c5ccco5)n4n3)CC2)cc1
InChIInChI=1S/C22H22N6O2/c1-16-4-6-17(7-5-16)15-21(29)27-12-10-26(11-13-27)20-9-8-19-23-24-22(28(19)25-20)18-3-2-14-30-18/h2-9,14H,10-13,15H2,1H3
InChIKeyRSEPLNXYWLEFNW-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.58
Rot. Bonds4

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

1-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 162386525) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID162386525
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name1-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCN(c3ccc4nnc(-c5ccco5)n4n3)CC2)cc1
InChIInChI=1S/C22H22N6O2/c1-16-4-6-17(7-5-16)15-21(29)27-12-10-26(11-13-27)20-9-8-19-23-24-22(28(19)25-20)18-3-2-14-30-18/h2-9,14H,10-13,15H2,1H3
InChIKeyRSEPLNXYWLEFNW-UHFFFAOYSA-N
XLogP2.58
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 162386574
1-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 162386508
(5-bromofuran-2-yl)-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone
CID 25223717
N-(furan-2-ylmethyl)-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46326781
1-[4-(5-methyl-1,2-oxazol-3-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 113081452
1-[4-[6-(furan-2-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 40804995
1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 56794216
1-[4-(3,5-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 53202542
N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783357
2-(4-methylphenyl)-6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081466
3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 126457851
2-methoxy-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone
CID 134801591

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone (CID 162386525) is 1-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)N2CCN(c3ccc4nnc(-c5ccco5)n4n3)CC2)cc1.
What is the InChIKey of 1-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is RSEPLNXYWLEFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-16-4-6-17(7-5-16)15-21(29)27-12-10-26(11-13-27)20-9-8-19-23-24-22(28(19)25-20)18-3-2-14-30-18/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 1-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone?
1-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 402.46 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 162386525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).