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

C19H21N5OS — CID 7531200

IUPAC1-(4-methylpiperidin-1-yl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone
SMILESCC1CCN(C(=O)CSc2nnc3ccc(-c4ccccc4)nn23)CC1
InChIInChI=1S/C19H21N5OS/c1-14-9-11-23(12-10-14)18(25)13-26-19-21-20-17-8-7-16(22-24(17)19)15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3
InChIKeyVPTSWAAXEGGRNK-UHFFFAOYSA-N
MW367.48 g/mol
LogP3.14
Rot. Bonds4

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

1-(4-methylpiperidin-1-yl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone (PubChem CID 7531200) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone
PubChem CID7531200
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name1-(4-methylpiperidin-1-yl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone
SMILESCC1CCN(C(=O)CSc2nnc3ccc(-c4ccccc4)nn23)CC1
InChIInChI=1S/C19H21N5OS/c1-14-9-11-23(12-10-14)18(25)13-26-19-21-20-17-8-7-16(22-24(17)19)15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3
InChIKeyVPTSWAAXEGGRNK-UHFFFAOYSA-N
XLogP3.14
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(4-methylpiperidin-1-yl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone
CID 7217713
1-(azepan-1-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone
CID 40982060
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-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 7531645
2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 7217512
2-[(3-anilino-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 10429999
1-(4-methylpiperidin-1-yl)-2-[(7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl)sulfanyl]ethanone
CID 18569829
N-(phenylcarbamoyl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 25021112
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7442837
3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135816938
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8916607
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7427219

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone (CID 7531200) is 1-(4-methylpiperidin-1-yl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone is CC1CCN(C(=O)CSc2nnc3ccc(-c4ccccc4)nn23)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone?
The InChIKey is VPTSWAAXEGGRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-14-9-11-23(12-10-14)18(25)13-26-19-21-20-17-8-7-16(22-24(17)19)15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone?
1-(4-methylpiperidin-1-yl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone has a molecular weight of 367.48 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 7531200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).