N-[2-[6-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide

C24H20ClF3N6O3S — CID 18562958

About N-[2-[6-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide

N-[2-[6-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide (PubChem CID 18562958) has the molecular formula C24H20ClF3N6O3S and a molecular weight of 564.98 g/mol. Its IUPAC name is N-[2-[6-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[6-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
• PubChem CID: 18562958
• Molecular Formula: C24H20ClF3N6O3S
• Molecular Weight: 564.98 g/mol
• Exact Mass: 564.10
• IUPAC Name: N-[2-[6-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nn23)cc1
• InChI: InChI=1S/C24H20ClF3N6O3S/c1-37-16-5-2-14(3-6-16)23(36)29-11-10-20-32-31-19-8-9-22(33-34(19)20)38-13-21(35)30-18-12-15(24(26,27)28)4-7-17(18)25/h2-9,12H,10-11,13H2,1H3,(H,29,36)(H,30,35)
• InChIKey: IHRINWSZDPFBJS-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 110.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.98
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?

The IUPAC name of N-[2-[6-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide (CID 18562958) is N-[2-[6-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide.

What is the SMILES notation for N-[2-[6-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?

The canonical SMILES for N-[2-[6-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nn23)cc1.

What is the InChIKey of N-[2-[6-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?

The InChIKey is IHRINWSZDPFBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N6O3S/c1-37-16-5-2-14(3-6-16)23(36)29-11-10-20-32-31-19-8-9-22(33-34(19)20)38-13-21(35)30-18-12-15(24(26,27)28)4-7-17(18)25/h2-9,12H,10-11,13H2,1H3,(H,29,36)(H,30,35).

What are the key properties of N-[2-[6-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?

N-[2-[6-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide has a molecular weight of 564.98 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 18562958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).