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

C19H22N6OS — CID 10429999

IUPAC2-[(3-anilino-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2ccc3nnc(Nc4ccccc4)n3n2)CC1
InChIInChI=1S/C19H22N6OS/c1-14-9-11-24(12-10-14)18(26)13-27-17-8-7-16-21-22-19(25(16)23-17)20-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3,(H,20,22)
InChIKeyCVYLSKVKFDISNL-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.22
Rot. Bonds5

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

2-[(3-anilino-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 10429999) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[(3-anilino-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3-anilino-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID10429999
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name2-[(3-anilino-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2ccc3nnc(Nc4ccccc4)n3n2)CC1
InChIInChI=1S/C19H22N6OS/c1-14-9-11-24(12-10-14)18(26)13-27-17-8-7-16-21-22-19(25(16)23-17)20-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3,(H,20,22)
InChIKeyCVYLSKVKFDISNL-UHFFFAOYSA-N
XLogP3.22
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3-anilino-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7118198
1-(4-methylpiperidin-1-yl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone
CID 7531200
1-(4-phenylpiperazin-1-yl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
CID 43935582
1-(4-methylpiperidin-1-yl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone
CID 7217713
2-[(5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 6487457
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 40625942
1-(4-methylpiperidin-1-yl)-2-quinazolin-4-ylsulfanylethanone
CID 2378987
1-(4-methylpiperidin-1-yl)-2-[(7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl)sulfanyl]ethanone
CID 18569829
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7420600
2-[4-(2-anilino-1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 42876759
1-(azepan-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
CID 7190628
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 43238172

Frequently Asked Questions

What is the IUPAC name of 2-[(3-anilino-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(3-anilino-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 10429999) is 2-[(3-anilino-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(3-anilino-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(3-anilino-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CSc2ccc3nnc(Nc4ccccc4)n3n2)CC1.
What is the InChIKey of 2-[(3-anilino-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is CVYLSKVKFDISNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-14-9-11-24(12-10-14)18(26)13-27-17-8-7-16-21-22-19(25(16)23-17)20-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3,(H,20,22).
What are the key properties of 2-[(3-anilino-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[(3-anilino-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 382.49 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-anilino-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 10429999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).