N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C21H14F7N5O3S — CID 121059249

About N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 121059249) has the molecular formula C21H14F7N5O3S and a molecular weight of 549.43 g/mol. Its IUPAC name is N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
• PubChem CID: 121059249
• Molecular Formula: C21H14F7N5O3S
• Molecular Weight: 549.43 g/mol
• Exact Mass: 549.07
• IUPAC Name: N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
• SMILES: O=S(=O)(NCCOc1ccc2nnc(-c3cccc(F)c3)n2n1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H14F7N5O3S/c22-15-3-1-2-12(8-15)19-31-30-17-4-5-18(32-33(17)19)36-7-6-29-37(34,35)16-10-13(20(23,24)25)9-14(11-16)21(26,27)28/h1-5,8-11,29H,6-7H2
• InChIKey: URRJLDYSBVCFFS-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.43
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 121059249) is N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCOc1ccc2nnc(-c3cccc(F)c3)n2n1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?

The InChIKey is URRJLDYSBVCFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F7N5O3S/c22-15-3-1-2-12(8-15)19-31-30-17-4-5-18(32-33(17)19)36-7-6-29-37(34,35)16-10-13(20(23,24)25)9-14(11-16)21(26,27)28/h1-5,8-11,29H,6-7H2.

What are the key properties of N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?

N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 549.43 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 121059249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).