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

C23H24N6O2S — CID 162386535

IUPAC2-(2-methoxyphenyl)-1-[4-[3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone
SMILESCOc1ccccc1CC(=O)N1CCN(c2ccc3nnc(Cc4cccs4)n3n2)CC1
InChIInChI=1S/C23H24N6O2S/c1-31-19-7-3-2-5-17(19)15-23(30)28-12-10-27(11-13-28)21-9-8-20-24-25-22(29(20)26-21)16-18-6-4-14-32-18/h2-9,14H,10-13,15-16H2,1H3
InChIKeyXYTXKCUUISZGRZ-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.68
Rot. Bonds6

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

2-(2-methoxyphenyl)-1-[4-[3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone (PubChem CID 162386535) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-1-[4-[3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-1-[4-[3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone
PubChem CID162386535
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name2-(2-methoxyphenyl)-1-[4-[3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone
SMILESCOc1ccccc1CC(=O)N1CCN(c2ccc3nnc(Cc4cccs4)n3n2)CC1
InChIInChI=1S/C23H24N6O2S/c1-31-19-7-3-2-5-17(19)15-23(30)28-12-10-27(11-13-28)21-9-8-20-24-25-22(29(20)26-21)16-18-6-4-14-32-18/h2-9,14H,10-13,15-16H2,1H3
InChIKeyXYTXKCUUISZGRZ-UHFFFAOYSA-N
XLogP2.68
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(2-methoxyphenyl)-1-[4-[3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(2-methoxyphenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122336416
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one
CID 20904102
2-(2-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 762691
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
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
1-[4-[2-(2-methoxy-5-methylphenyl)acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110802590
2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-6-thiophen-2-ylpyridazin-3-one
CID 16671052
2-(2-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 6466814
1-[4-(6-ethoxypyridazin-3-yl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 16883530
2-methoxy-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone
CID 134801591
1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 72932896

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-1-[4-[3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-methoxyphenyl)-1-[4-[3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone (CID 162386535) is 2-(2-methoxyphenyl)-1-[4-[3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxyphenyl)-1-[4-[3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxyphenyl)-1-[4-[3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone is COc1ccccc1CC(=O)N1CCN(c2ccc3nnc(Cc4cccs4)n3n2)CC1.
What is the InChIKey of 2-(2-methoxyphenyl)-1-[4-[3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone?
The InChIKey is XYTXKCUUISZGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-31-19-7-3-2-5-17(19)15-23(30)28-12-10-27(11-13-28)21-9-8-20-24-25-22(29(20)26-21)16-18-6-4-14-32-18/h2-9,14H,10-13,15-16H2,1H3.
What are the key properties of 2-(2-methoxyphenyl)-1-[4-[3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone?
2-(2-methoxyphenyl)-1-[4-[3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone has a molecular weight of 448.55 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-1-[4-[3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 162386535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).