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

C18H20N6OS — CID 7217713

IUPAC1-(4-methylpiperidin-1-yl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone
SMILESCC1CCN(C(=O)CSc2nnc3ccc(-c4cccnc4)nn23)CC1
InChIInChI=1S/C18H20N6OS/c1-13-6-9-23(10-7-13)17(25)12-26-18-21-20-16-5-4-15(22-24(16)18)14-3-2-8-19-11-14/h2-5,8,11,13H,6-7,9-10,12H2,1H3
InChIKeyMHVOZLQALWQLAO-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.54
Rot. Bonds4

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

1-(4-methylpiperidin-1-yl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone (PubChem CID 7217713) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone
PubChem CID7217713
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC Name1-(4-methylpiperidin-1-yl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone
SMILESCC1CCN(C(=O)CSc2nnc3ccc(-c4cccnc4)nn23)CC1
InChIInChI=1S/C18H20N6OS/c1-13-6-9-23(10-7-13)17(25)12-26-18-21-20-16-5-4-15(22-24(16)18)14-3-2-8-19-11-14/h2-5,8,11,13H,6-7,9-10,12H2,1H3
InChIKeyMHVOZLQALWQLAO-UHFFFAOYSA-N
XLogP2.54
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone (CID 7217713) is 1-(4-methylpiperidin-1-yl)-2-[(6-pyridin-3-yl-[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-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone is CC1CCN(C(=O)CSc2nnc3ccc(-c4cccnc4)nn23)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone?
The InChIKey is MHVOZLQALWQLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-13-6-9-23(10-7-13)17(25)12-26-18-21-20-16-5-4-15(22-24(16)18)14-3-2-8-19-11-14/h2-5,8,11,13H,6-7,9-10,12H2,1H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone?
1-(4-methylpiperidin-1-yl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone has a molecular weight of 368.47 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 7217713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).