3-fluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide

C22H15FN6O2S — CID 16821328

About 3-fluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide

3-fluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (PubChem CID 16821328) has the molecular formula C22H15FN6O2S and a molecular weight of 446.47 g/mol. Its IUPAC name is 3-fluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
• PubChem CID: 16821328
• Molecular Formula: C22H15FN6O2S
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.10
• IUPAC Name: 3-fluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc(-c2ccc3nnc(-c4cccnc4)n3n2)cc1)c1cccc(F)c1
• InChI: InChI=1S/C22H15FN6O2S/c23-17-4-1-5-19(13-17)32(30,31)28-18-8-6-15(7-9-18)20-10-11-21-25-26-22(29(21)27-20)16-3-2-12-24-14-16/h1-14,28H
• InChIKey: OOBUSACRGZRGIY-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 102.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?

The IUPAC name of 3-fluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (CID 16821328) is 3-fluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.

What is the SMILES notation for 3-fluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?

The canonical SMILES for 3-fluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(-c2ccc3nnc(-c4cccnc4)n3n2)cc1)c1cccc(F)c1.

What is the InChIKey of 3-fluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?

The InChIKey is OOBUSACRGZRGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN6O2S/c23-17-4-1-5-19(13-17)32(30,31)28-18-8-6-15(7-9-18)20-10-11-21-25-26-22(29(21)27-20)16-3-2-12-24-14-16/h1-14,28H.

What are the key properties of 3-fluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?

3-fluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 446.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 16821328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).