6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[[6-(5-chlorothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;[5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;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

C105H77ClF2N29O2S4+ — CID 160523294

About 6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[[6-(5-chlorothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;[5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;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

6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[[6-(5-chlorothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;[5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;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 (PubChem CID 160523294) has the molecular formula C105H77ClF2N29O2S4+ and a molecular weight of 1978.69 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-[[6-(5-chlorothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;[5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;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.

Molecular Properties

• Compound Name: 6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[[6-(5-chlorothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;[5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;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
• PubChem CID: 160523294
• Molecular Formula: C105H77ClF2N29O2S4+
• Molecular Weight: 1978.69 g/mol
• Exact Mass: 1976.53
• IUPAC Name: 6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[[6-(5-chlorothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;[5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;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
• SMILES: CN1CCN(C(=O)c2ccc(-c3ccc4nnc(C(F)(F)c5ccc6ncccc6c5)n4n3)s2)CC1.Cc1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)s1.Clc1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)s1.O[n+]1cccc2cc(Cc3nnc4ccc(-c5cn[nH]c5)nn34)ccc21.c1cnc2ccc(Cc3nnc4ccc(-c5cc6ccccc6s5)nn34)cc2c1
• InChI: InChI=1S/C25H21F2N7OS.C23H15N5S.C20H15N5S.C19H12ClN5S.C18H14N7O/c1-32-11-13-33(14-12-32)23(35)21-8-7-20(36-21)19-6-9-22-29-30-24(34(22)31-19)25(26,27)17-4-5-18-16(15-17)3-2-10-28-18;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;20-17-7-6-16(26-17)15-5-8-18-22-23-19(25(18)24-15)11-12-3-4-14-13(10-12)2-1-9-21-14;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/h2-10,15H,11-14H2,1H3;1-12,14H,13H2;2-11H,12H2,1H3;1-10H,11H2;1-8,10-11,26H,9H2,(H,19,20)/q;;;;+1
• InChIKey: OXRSINWOBAAKSS-UHFFFAOYSA-N
• XLogP: 19.80
• TPSA: 343.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1978.69
LogP ≤ 5	19.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

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-[[6-(5-chlorothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;[5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;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?

The IUPAC name of 6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[[6-(5-chlorothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;[5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;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 (CID 160523294) is 6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[[6-(5-chlorothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;[5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;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.

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-[[6-(5-chlorothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;[5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;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?

The canonical SMILES for 6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[[6-(5-chlorothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;[5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;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 is CN1CCN(C(=O)c2ccc(-c3ccc4nnc(C(F)(F)c5ccc6ncccc6c5)n4n3)s2)CC1.Cc1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)s1.Clc1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)s1.O[n+]1cccc2cc(Cc3nnc4ccc(-c5cn[nH]c5)nn34)ccc21.c1cnc2ccc(Cc3nnc4ccc(-c5cc6ccccc6s5)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-[[6-(5-chlorothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;[5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;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?

The InChIKey is OXRSINWOBAAKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7OS.C23H15N5S.C20H15N5S.C19H12ClN5S.C18H14N7O/c1-32-11-13-33(14-12-32)23(35)21-8-7-20(36-21)19-6-9-22-29-30-24(34(22)31-19)25(26,27)17-4-5-18-16(15-17)3-2-10-28-18;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;20-17-7-6-16(26-17)15-5-8-18-22-23-19(25(18)24-15)11-12-3-4-14-13(10-12)2-1-9-21-14;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/h2-10,15H,11-14H2,1H3;1-12,14H,13H2;2-11H,12H2,1H3;1-10H,11H2;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-[[6-(5-chlorothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;[5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;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?

6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[[6-(5-chlorothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;[5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;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 has a molecular weight of 1978.69 g/mol, XLogP of 19.80, 16 rotatable bonds, 2 hydrogen bond donors, and 32 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-[[6-(5-chlorothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;[5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;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 is sourced from PubChem (CID 160523294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).