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

C17H21FN6O2S — CID 43958029

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

4-fluoro-N-[2-[6-(2-methylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide (PubChem CID 43958029) has the molecular formula C17H21FN6O2S and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-fluoro-N-[2-[6-(2-methylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[2-[6-(2-methylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
• PubChem CID: 43958029
• Molecular Formula: C17H21FN6O2S
• Molecular Weight: 392.46 g/mol
• Exact Mass: 392.14
• IUPAC Name: 4-fluoro-N-[2-[6-(2-methylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
• SMILES: CC(C)CNc1ccc2nnc(CCNS(=O)(=O)c3ccc(F)cc3)n2n1
• InChI: InChI=1S/C17H21FN6O2S/c1-12(2)11-19-15-7-8-16-21-22-17(24(16)23-15)9-10-20-27(25,26)14-5-3-13(18)4-6-14/h3-8,12,20H,9-11H2,1-2H3,(H,19,23)
• InChIKey: UKLZUZORCVYDQG-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 101.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.46
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-N-[2-[6-(2-methylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide (CID 43958029) is 4-fluoro-N-[2-[6-(2-methylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide.

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

The canonical SMILES for 4-fluoro-N-[2-[6-(2-methylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide is CC(C)CNc1ccc2nnc(CCNS(=O)(=O)c3ccc(F)cc3)n2n1.

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

The InChIKey is UKLZUZORCVYDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O2S/c1-12(2)11-19-15-7-8-16-21-22-17(24(16)23-15)9-10-20-27(25,26)14-5-3-13(18)4-6-14/h3-8,12,20H,9-11H2,1-2H3,(H,19,23).

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

4-fluoro-N-[2-[6-(2-methylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide has a molecular weight of 392.46 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[2-[6-(2-methylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 43958029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).