6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline;1-hydroxy-6-[[6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-1-ium;6-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline

C128H87F4N36OS2+ — CID 158079807

About 6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline;1-hydroxy-6-[[6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-1-ium;6-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline

6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline;1-hydroxy-6-[[6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-1-ium;6-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline (PubChem CID 158079807) has the molecular formula C128H87F4N36OS2+ and a molecular weight of 2285.48 g/mol. Its IUPAC name is 6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline;1-hydroxy-6-[[6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-1-ium;6-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline.

Molecular Properties

• Compound Name: 6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline;1-hydroxy-6-[[6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-1-ium;6-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline
• PubChem CID: 158079807
• Molecular Formula: C128H87F4N36OS2+
• Molecular Weight: 2285.48 g/mol
• Exact Mass: 2283.72
• IUPAC Name: 6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline;1-hydroxy-6-[[6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-1-ium;6-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline
• SMILES: Cc1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)s1.Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1.FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3cnc4ccccc4c3)nn12.O[n+]1cccc2cc(Cc3nnc4ccc(-c5cn[nH]c5)nn34)ccc21.c1cnc2ccc(Cc3nnc4ccc(-c5cc6ccccc6s5)nn34)cc2c1.c1cnc2ccc(Cc3nnc4ccc(-c5cnc6ccccc6c5)nn34)cc2c1
• InChI: InChI=1S/C24H14F2N6.C24H16N6.C23H15N5S.C20H15N5S.C19H13F2N7.C18H14N7O/c25-24(26,18-7-8-20-16(13-18)5-3-11-27-20)23-30-29-22-10-9-21(31-32(22)23)17-12-15-4-1-2-6-19(15)28-14-17;1-2-6-20-18(4-1)14-19(15-26-20)22-9-10-23-27-28-24(30(23)29-22)13-16-7-8-21-17(12-16)5-3-11-25-21;1-2-6-20-17(4-1)14-21(29-20)19-9-10-22-25-26-23(28(22)27-19)13-15-7-8-18-16(12-15)5-3-11-24-18;1-13-4-8-18(26-13)17-7-9-19-22-23-20(25(19)24-17)12-14-5-6-16-15(11-14)3-2-10-21-16;1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15;26-24-7-1-2-13-8-12(3-5-16(13)24)9-18-22-21-17-6-4-15(23-25(17)18)14-10-19-20-11-14/h1-14H;1-12,14-15H,13H2;1-12,14H,13H2;2-11H,12H2,1H3;2-11H,1H3;1-8,10-11,26H,9H2,(H,19,20)/q;;;;;+1
• InChIKey: FAYVFEGKZBLEGA-UHFFFAOYSA-N
• XLogP: 23.95
• TPSA: 419.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 37
• Rotatable Bonds: 18
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2285.48
LogP ≤ 5	23.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline;1-hydroxy-6-[[6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-1-ium;6-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline?

The IUPAC name of 6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline;1-hydroxy-6-[[6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-1-ium;6-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline (CID 158079807) is 6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline;1-hydroxy-6-[[6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-1-ium;6-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline.

What is the SMILES notation for 6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline;1-hydroxy-6-[[6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-1-ium;6-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline?

The canonical SMILES for 6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline;1-hydroxy-6-[[6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-1-ium;6-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline is Cc1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)s1.Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1.FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3cnc4ccccc4c3)nn12.O[n+]1cccc2cc(Cc3nnc4ccc(-c5cn[nH]c5)nn34)ccc21.c1cnc2ccc(Cc3nnc4ccc(-c5cc6ccccc6s5)nn34)cc2c1.c1cnc2ccc(Cc3nnc4ccc(-c5cnc6ccccc6c5)nn34)cc2c1.

What is the InChIKey of 6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline;1-hydroxy-6-[[6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-1-ium;6-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline?

The InChIKey is FAYVFEGKZBLEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F2N6.C24H16N6.C23H15N5S.C20H15N5S.C19H13F2N7.C18H14N7O/c25-24(26,18-7-8-20-16(13-18)5-3-11-27-20)23-30-29-22-10-9-21(31-32(22)23)17-12-15-4-1-2-6-19(15)28-14-17;1-2-6-20-18(4-1)14-19(15-26-20)22-9-10-23-27-28-24(30(23)29-22)13-16-7-8-21-17(12-16)5-3-11-25-21;1-2-6-20-17(4-1)14-21(29-20)19-9-10-22-25-26-23(28(22)27-19)13-15-7-8-18-16(12-15)5-3-11-24-18;1-13-4-8-18(26-13)17-7-9-19-22-23-20(25(19)24-17)12-14-5-6-16-15(11-14)3-2-10-21-16;1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15;26-24-7-1-2-13-8-12(3-5-16(13)24)9-18-22-21-17-6-4-15(23-25(17)18)14-10-19-20-11-14/h1-14H;1-12,14-15H,13H2;1-12,14H,13H2;2-11H,12H2,1H3;2-11H,1H3;1-8,10-11,26H,9H2,(H,19,20)/q;;;;;+1.

What are the key properties of 6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline;1-hydroxy-6-[[6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-1-ium;6-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline?

6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline;1-hydroxy-6-[[6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-1-ium;6-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline has a molecular weight of 2285.48 g/mol, XLogP of 23.95, 18 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline;1-hydroxy-6-[[6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-1-ium;6-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline is sourced from PubChem (CID 158079807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).