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

C24H24N6O2S — CID 3243934

IUPAC2-[[3-(4-methoxyphenyl)-[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)cc1
InChIInChI=1S/C24H24N6O2S/c1-32-20-9-7-18(8-10-20)24-26-25-21-11-12-22(27-30(21)24)33-17-23(31)29-15-13-28(14-16-29)19-5-3-2-4-6-19/h2-12H,13-17H2,1H3
InChIKeyUQIXGSKRFZROJO-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.24
Rot. Bonds6

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

2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 3243934) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID3243934
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Name2-[[3-(4-methoxyphenyl)-[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)cc1
InChIInChI=1S/C24H24N6O2S/c1-32-20-9-7-18(8-10-20)24-26-25-21-11-12-22(27-30(21)24)33-17-23(31)29-15-13-28(14-16-29)19-5-3-2-4-6-19/h2-12H,13-17H2,1H3
InChIKeyUQIXGSKRFZROJO-UHFFFAOYSA-N
XLogP3.24
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 3243934) is 2-[[3-(4-methoxyphenyl)-[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-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-[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)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is UQIXGSKRFZROJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-32-20-9-7-18(8-10-20)24-26-25-21-11-12-22(27-30(21)24)33-17-23(31)29-15-13-28(14-16-29)19-5-3-2-4-6-19/h2-12H,13-17H2,1H3.
What are the key properties of 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 460.56 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3243934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).