N-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide

C18H17N7O2S — CID 126920240

IUPACN-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide
SMILESO=S(=O)(NCC1CN(c2ccc3nncn3n2)C1)c1cccc2cccnc12
InChIInChI=1S/C18H17N7O2S/c26-28(27,15-5-1-3-14-4-2-8-19-18(14)15)21-9-13-10-24(11-13)17-7-6-16-22-20-12-25(16)23-17/h1-8,12-13,21H,9-11H2
InChIKeyXZRMBZXFEXIICK-UHFFFAOYSA-N
MW395.45 g/mol
LogP1.09
Rot. Bonds5

About N-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide

N-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide (PubChem CID 126920240) has the molecular formula C18H17N7O2S and a molecular weight of 395.45 g/mol. Its IUPAC name is N-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide
PubChem CID126920240
Molecular FormulaC18H17N7O2S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC NameN-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide
SMILESO=S(=O)(NCC1CN(c2ccc3nncn3n2)C1)c1cccc2cccnc12
InChIInChI=1S/C18H17N7O2S/c26-28(27,15-5-1-3-14-4-2-8-19-18(14)15)21-9-13-10-24(11-13)17-7-6-16-22-20-12-25(16)23-17/h1-8,12-13,21H,9-11H2
InChIKeyXZRMBZXFEXIICK-UHFFFAOYSA-N
XLogP1.09
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide?
The IUPAC name of N-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide (CID 126920240) is N-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide is O=S(=O)(NCC1CN(c2ccc3nncn3n2)C1)c1cccc2cccnc12.
What is the InChIKey of N-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide?
The InChIKey is XZRMBZXFEXIICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2S/c26-28(27,15-5-1-3-14-4-2-8-19-18(14)15)21-9-13-10-24(11-13)17-7-6-16-22-20-12-25(16)23-17/h1-8,12-13,21H,9-11H2.
What are the key properties of N-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide?
N-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide has a molecular weight of 395.45 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide is sourced from PubChem (CID 126920240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).