3-(1-methylsulfonylpiperidin-4-yl)-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine

C14H17N7O2S — CID 126912835

IUPAC3-(1-methylsulfonylpiperidin-4-yl)-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCS(=O)(=O)N1CCC(c2nnc3ccc(-n4cccn4)nn23)CC1
InChIInChI=1S/C14H17N7O2S/c1-24(22,23)19-9-5-11(6-10-19)14-17-16-12-3-4-13(18-21(12)14)20-8-2-7-15-20/h2-4,7-8,11H,5-6,9-10H2,1H3
InChIKeyPNRVYKZYGNMKMU-UHFFFAOYSA-N
MW347.40 g/mol
LogP0.45
Rot. Bonds3

About 3-(1-methylsulfonylpiperidin-4-yl)-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine

3-(1-methylsulfonylpiperidin-4-yl)-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 126912835) has the molecular formula C14H17N7O2S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-(1-methylsulfonylpiperidin-4-yl)-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(1-methylsulfonylpiperidin-4-yl)-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID126912835
Molecular FormulaC14H17N7O2S
Molecular Weight347.40 g/mol
Exact Mass347.12
IUPAC Name3-(1-methylsulfonylpiperidin-4-yl)-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCS(=O)(=O)N1CCC(c2nnc3ccc(-n4cccn4)nn23)CC1
InChIInChI=1S/C14H17N7O2S/c1-24(22,23)19-9-5-11(6-10-19)14-17-16-12-3-4-13(18-21(12)14)20-8-2-7-15-20/h2-4,7-8,11H,5-6,9-10H2,1H3
InChIKeyPNRVYKZYGNMKMU-UHFFFAOYSA-N
XLogP0.45
TPSA98.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 126912841
cyclobutyl-[4-(6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone
CID 126912802
2-cyclopentyl-1-[4-(6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethanone
CID 126912797
2-[4-(6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1,3,4-thiadiazole
CID 126913014
5-methyl-4-[[4-(6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 126912881
(5-methyl-1,2-oxazol-4-yl)-[4-(6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone
CID 126912807
[6-(dimethylamino)pyridazin-3-yl]-[4-(6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone
CID 126912829
3-[[4-(6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 126912883
3-[1-(oxan-2-ylmethyl)piperidin-4-yl]-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 126912998
3-[1-(oxan-3-ylmethyl)piperidin-4-yl]-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 126912997
6-(azetidin-1-yl)-3-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126912601
4-[4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]sulfonylmorpholine
CID 126912342

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylsulfonylpiperidin-4-yl)-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(1-methylsulfonylpiperidin-4-yl)-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine (CID 126912835) is 3-(1-methylsulfonylpiperidin-4-yl)-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(1-methylsulfonylpiperidin-4-yl)-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(1-methylsulfonylpiperidin-4-yl)-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine is CS(=O)(=O)N1CCC(c2nnc3ccc(-n4cccn4)nn23)CC1.
What is the InChIKey of 3-(1-methylsulfonylpiperidin-4-yl)-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is PNRVYKZYGNMKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7O2S/c1-24(22,23)19-9-5-11(6-10-19)14-17-16-12-3-4-13(18-21(12)14)20-8-2-7-15-20/h2-4,7-8,11H,5-6,9-10H2,1H3.
What are the key properties of 3-(1-methylsulfonylpiperidin-4-yl)-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine?
3-(1-methylsulfonylpiperidin-4-yl)-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 347.40 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylsulfonylpiperidin-4-yl)-6-pyrazol-1-yl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 126912835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).