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

C19H19N7O2S — CID 126920880

IUPACN-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide
SMILESCc1nnc2ccc(N3CC(CNS(=O)(=O)c4cccc5cccnc45)C3)nn12
InChIInChI=1S/C19H19N7O2S/c1-13-22-23-17-7-8-18(24-26(13)17)25-11-14(12-25)10-21-29(27,28)16-6-2-4-15-5-3-9-20-19(15)16/h2-9,14,21H,10-12H2,1H3
InChIKeyLZMWCCGXBOWVRS-UHFFFAOYSA-N
MW409.48 g/mol
LogP1.40
Rot. Bonds5

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

N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide (PubChem CID 126920880) has the molecular formula C19H19N7O2S and a molecular weight of 409.48 g/mol. Its IUPAC name is N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide
PubChem CID126920880
Molecular FormulaC19H19N7O2S
Molecular Weight409.48 g/mol
Exact Mass409.13
IUPAC NameN-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide
SMILESCc1nnc2ccc(N3CC(CNS(=O)(=O)c4cccc5cccnc45)C3)nn12
InChIInChI=1S/C19H19N7O2S/c1-13-22-23-17-7-8-18(24-26(13)17)25-11-14(12-25)10-21-29(27,28)16-6-2-4-15-5-3-9-20-19(15)16/h2-9,14,21H,10-12H2,1H3
InChIKeyLZMWCCGXBOWVRS-UHFFFAOYSA-N
XLogP1.40
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide?
The IUPAC name of N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide (CID 126920880) is N-[[1-(3-methyl-[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-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide is Cc1nnc2ccc(N3CC(CNS(=O)(=O)c4cccc5cccnc45)C3)nn12.
What is the InChIKey of N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide?
The InChIKey is LZMWCCGXBOWVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2S/c1-13-22-23-17-7-8-18(24-26(13)17)25-11-14(12-25)10-21-29(27,28)16-6-2-4-15-5-3-9-20-19(15)16/h2-9,14,21H,10-12H2,1H3.
What are the key properties of N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide?
N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide has a molecular weight of 409.48 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide is sourced from PubChem (CID 126920880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).