3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzenesulfonamide

C21H16N6O2S — CID 24963387

IUPAC3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)c1
InChIInChI=1S/C21H16N6O2S/c22-30(28,29)17-5-1-3-16(13-17)19-8-9-20-24-25-21(27(20)26-19)12-14-6-7-18-15(11-14)4-2-10-23-18/h1-11,13H,12H2,(H2,22,28,29)
InChIKeyLFPNVUNABHJHRK-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.58
Rot. Bonds4

About 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzenesulfonamide

3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzenesulfonamide (PubChem CID 24963387) has the molecular formula C21H16N6O2S and a molecular weight of 416.47 g/mol. Its IUPAC name is 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzenesulfonamide
PubChem CID24963387
Molecular FormulaC21H16N6O2S
Molecular Weight416.47 g/mol
Exact Mass416.11
IUPAC Name3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)c1
InChIInChI=1S/C21H16N6O2S/c22-30(28,29)17-5-1-3-16(13-17)19-8-9-20-24-25-21(27(20)26-19)12-14-6-7-18-15(11-14)4-2-10-23-18/h1-11,13H,12H2,(H2,22,28,29)
InChIKeyLFPNVUNABHJHRK-UHFFFAOYSA-N
XLogP2.58
TPSA116.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzenesulfonamide?
The IUPAC name of 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzenesulfonamide (CID 24963387) is 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzenesulfonamide.
What is the SMILES notation for 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzenesulfonamide?
The canonical SMILES for 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)c1.
What is the InChIKey of 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzenesulfonamide?
The InChIKey is LFPNVUNABHJHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2S/c22-30(28,29)17-5-1-3-16(13-17)19-8-9-20-24-25-21(27(20)26-19)12-14-6-7-18-15(11-14)4-2-10-23-18/h1-11,13H,12H2,(H2,22,28,29).
What are the key properties of 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzenesulfonamide?
3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzenesulfonamide has a molecular weight of 416.47 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzenesulfonamide is sourced from PubChem (CID 24963387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).