6-tert-butyl-3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C18H25N7O2S — CID 126910617

IUPAC6-tert-butyl-3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCn1cc(S(=O)(=O)N2CCC(c3nnc4ccc(C(C)(C)C)nn34)CC2)cn1
InChIInChI=1S/C18H25N7O2S/c1-18(2,3)15-5-6-16-20-21-17(25(16)22-15)13-7-9-24(10-8-13)28(26,27)14-11-19-23(4)12-14/h5-6,11-13H,7-10H2,1-4H3
InChIKeyKLGFXIGBPSIYEJ-UHFFFAOYSA-N
MW403.51 g/mol
LogP1.72
Rot. Bonds3

About 6-tert-butyl-3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine

6-tert-butyl-3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 126910617) has the molecular formula C18H25N7O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 6-tert-butyl-3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-tert-butyl-3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID126910617
Molecular FormulaC18H25N7O2S
Molecular Weight403.51 g/mol
Exact Mass403.18
IUPAC Name6-tert-butyl-3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCn1cc(S(=O)(=O)N2CCC(c3nnc4ccc(C(C)(C)C)nn34)CC2)cn1
InChIInChI=1S/C18H25N7O2S/c1-18(2,3)15-5-6-16-20-21-17(25(16)22-15)13-7-9-24(10-8-13)28(26,27)14-11-19-23(4)12-14/h5-6,11-13H,7-10H2,1-4H3
InChIKeyKLGFXIGBPSIYEJ-UHFFFAOYSA-N
XLogP1.72
TPSA98.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 126913150
6-tert-butyl-3-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910564
6-tert-butyl-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910547
4-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]sulfonyl-1,2-oxazole
CID 126910161
6-tert-butyl-3-[1-(2-pyrazol-1-ylethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910574
6-tert-butyl-3-(1-pyrazin-2-ylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910534
6-tert-butyl-3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910669
4-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1-methylpyridin-2-one
CID 126910675
[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 126910484
1-(1-methylpyrazol-4-yl)sulfonyl-4-thiophen-3-ylpiperidine
CID 71807083
5-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]piperidin-2-one
CID 126910489
N-methyl-2-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 120718316

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-tert-butyl-3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 126910617) is 6-tert-butyl-3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-tert-butyl-3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-tert-butyl-3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine is Cn1cc(S(=O)(=O)N2CCC(c3nnc4ccc(C(C)(C)C)nn34)CC2)cn1.
What is the InChIKey of 6-tert-butyl-3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is KLGFXIGBPSIYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O2S/c1-18(2,3)15-5-6-16-20-21-17(25(16)22-15)13-7-9-24(10-8-13)28(26,27)14-11-19-23(4)12-14/h5-6,11-13H,7-10H2,1-4H3.
What are the key properties of 6-tert-butyl-3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-tert-butyl-3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 403.51 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 126910617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).