2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C25H26N6O3S — CID 3239780

IUPAC2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCOc1ccc(-c2nnc3ccc(SCC(=O)N4CCN(c5ccccc5)CC4)nn23)cc1OC
InChIInChI=1S/C25H26N6O3S/c1-33-20-9-8-18(16-21(20)34-2)25-27-26-22-10-11-23(28-31(22)25)35-17-24(32)30-14-12-29(13-15-30)19-6-4-3-5-7-19/h3-11,16H,12-15,17H2,1-2H3
InChIKeyHVPOSJYEMPLROF-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.25
Rot. Bonds7

About 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 3239780) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID3239780
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Name2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCOc1ccc(-c2nnc3ccc(SCC(=O)N4CCN(c5ccccc5)CC4)nn23)cc1OC
InChIInChI=1S/C25H26N6O3S/c1-33-20-9-8-18(16-21(20)34-2)25-27-26-22-10-11-23(28-31(22)25)35-17-24(32)30-14-12-29(13-15-30)19-6-4-3-5-7-19/h3-11,16H,12-15,17H2,1-2H3
InChIKeyHVPOSJYEMPLROF-UHFFFAOYSA-N
XLogP3.25
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

6-(4-Methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134139965
S-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl] ethanethioate
CID 151270828
2-{[3-(3,4-Dimethoxyphenyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}acetamide
CID 3239045
2-[[3-(4-Ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 3241206
3-((3-(3,4-Dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)pentane-2,4-dione
CID 3244056
2-((3-(4-Methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)-1-morpholinoethanone
CID 5310107
1-(Azepan-1-yl)-2-((3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)ethanone
CID 5310469
6-Benzylsulfanyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7118230
N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-((3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)acetamide
CID 9550844
N-(2-(6-((2-((3,4-dimethoxyphenethyl)amino)-2-oxoethyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl)-4-methoxybenzamide
CID 16808179
2-((8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)thio)-N,N-diethylacetamide
CID 15997762
1-[4-[3-(3,4-Dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]piperazin-1-yl]ethanone
CID 135217156

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 3239780) is 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is COc1ccc(-c2nnc3ccc(SCC(=O)N4CCN(c5ccccc5)CC4)nn23)cc1OC.
What is the InChIKey of 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is HVPOSJYEMPLROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-33-20-9-8-18(16-21(20)34-2)25-27-26-22-10-11-23(28-31(22)25)35-17-24(32)30-14-12-29(13-15-30)19-6-4-3-5-7-19/h3-11,16H,12-15,17H2,1-2H3.
What are the key properties of 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 490.59 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3239780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).