3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpiperidin-3-ol

C19H31N7O3S — CID 126912235

IUPAC3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpiperidin-3-ol
SMILESCN(C)c1ccc2nnc(C3CCN(CC4(O)CCCN(S(C)(=O)=O)C4)CC3)n2n1
InChIInChI=1S/C19H31N7O3S/c1-23(2)17-6-5-16-20-21-18(26(16)22-17)15-7-11-24(12-8-15)13-19(27)9-4-10-25(14-19)30(3,28)29/h5-6,15,27H,4,7-14H2,1-3H3
InChIKeyVLUIPDPEGQDRKQ-UHFFFAOYSA-N
MW437.57 g/mol
LogP0.16
Rot. Bonds5

About 3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpiperidin-3-ol

3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpiperidin-3-ol (PubChem CID 126912235) has the molecular formula C19H31N7O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpiperidin-3-ol.

Molecular Properties

Compound Name3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpiperidin-3-ol
PubChem CID126912235
Molecular FormulaC19H31N7O3S
Molecular Weight437.57 g/mol
Exact Mass437.22
IUPAC Name3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpiperidin-3-ol
SMILESCN(C)c1ccc2nnc(C3CCN(CC4(O)CCCN(S(C)(=O)=O)C4)CC3)n2n1
InChIInChI=1S/C19H31N7O3S/c1-23(2)17-6-5-16-20-21-18(26(16)22-17)15-7-11-24(12-8-15)13-19(27)9-4-10-25(14-19)30(3,28)29/h5-6,15,27H,4,7-14H2,1-3H3
InChIKeyVLUIPDPEGQDRKQ-UHFFFAOYSA-N
XLogP0.16
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpyrrolidin-3-ol
CID 126912240
1-methylsulfonyl-3-[[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]piperidin-3-ol
CID 126910370
1-[3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-3-hydroxypiperidin-1-yl]ethanone
CID 126912236
3-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126912029
3-[[4-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-methylsulfonylpiperidin-3-ol
CID 126888700
3-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126912151
6-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]piperidin-2-one
CID 126912047
N,N-dimethyl-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126912084
3-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126911938
6-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-2-methylpyridazin-3-one
CID 126912061
1-[[4-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]cyclopentan-1-ol
CID 126913279
4-[2-[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]ethyl]morpholin-3-one
CID 126912161

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpiperidin-3-ol?
The IUPAC name of 3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpiperidin-3-ol (CID 126912235) is 3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpiperidin-3-ol.
What is the SMILES notation for 3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpiperidin-3-ol?
The canonical SMILES for 3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpiperidin-3-ol is CN(C)c1ccc2nnc(C3CCN(CC4(O)CCCN(S(C)(=O)=O)C4)CC3)n2n1.
What is the InChIKey of 3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpiperidin-3-ol?
The InChIKey is VLUIPDPEGQDRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O3S/c1-23(2)17-6-5-16-20-21-18(26(16)22-17)15-7-11-24(12-8-15)13-19(27)9-4-10-25(14-19)30(3,28)29/h5-6,15,27H,4,7-14H2,1-3H3.
What are the key properties of 3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpiperidin-3-ol?
3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpiperidin-3-ol has a molecular weight of 437.57 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 126912235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).