6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodo-1,2-dihydroquinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1H-naphthalen-2-one;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1-oxidoquinolin-1-ium;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;methane

C81H70F8IN27O2 — CID 159200693

About 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodo-1,2-dihydroquinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1H-naphthalen-2-one;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1-oxidoquinolin-1-ium;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;methane

6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodo-1,2-dihydroquinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1H-naphthalen-2-one;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1-oxidoquinolin-1-ium;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;methane (PubChem CID 159200693) has the molecular formula C81H70F8IN27O2 and a molecular weight of 1732.53 g/mol. Its IUPAC name is 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodo-1,2-dihydroquinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1H-naphthalen-2-one;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1-oxidoquinolin-1-ium;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;methane.

Molecular Properties

• Compound Name: 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodo-1,2-dihydroquinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1H-naphthalen-2-one;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1-oxidoquinolin-1-ium;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;methane
• PubChem CID: 159200693
• Molecular Formula: C81H70F8IN27O2
• Molecular Weight: 1732.53 g/mol
• Exact Mass: 1731.51
• IUPAC Name: 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodo-1,2-dihydroquinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1H-naphthalen-2-one;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1-oxidoquinolin-1-ium;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;methane
• SMILES: C.C.C.C.Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5c(c4)C=CC(=O)C5)n3n2)cn1.Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5c(c4)C=CC(I)N5)n3n2)cn1.Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5c(ccc[n+]5[O-])c4)n3n2)cn1.Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1
• InChI: InChI=1S/C20H14F2N6O.C19H14F2IN7.C19H13F2N7O.C19H13F2N7.4CH4/c1-27-11-14(10-23-27)17-6-7-18-24-25-19(28(18)26-17)20(21,22)15-4-2-13-9-16(29)5-3-12(13)8-15;1-28-10-12(9-23-28)15-5-7-17-25-26-18(29(17)27-15)19(20,21)13-3-4-14-11(8-13)2-6-16(22)24-14;1-26-11-13(10-22-26)15-5-7-17-23-24-18(28(17)25-15)19(20,21)14-4-6-16-12(9-14)3-2-8-27(16)29;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;;;;/h2-8,10-11H,9H2,1H3;2-10,16,24H,1H3;2-11H,1H3;2-11H,1H3;4*1H4
• InChIKey: UZNLPAPCOFAYAK-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 312.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 12
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.53
LogP ≤ 5	14.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodo-1,2-dihydroquinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1H-naphthalen-2-one;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1-oxidoquinolin-1-ium;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;methane?

The IUPAC name of 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodo-1,2-dihydroquinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1H-naphthalen-2-one;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1-oxidoquinolin-1-ium;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;methane (CID 159200693) is 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodo-1,2-dihydroquinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1H-naphthalen-2-one;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1-oxidoquinolin-1-ium;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;methane.

What is the SMILES notation for 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodo-1,2-dihydroquinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1H-naphthalen-2-one;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1-oxidoquinolin-1-ium;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;methane?

The canonical SMILES for 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodo-1,2-dihydroquinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1H-naphthalen-2-one;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1-oxidoquinolin-1-ium;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;methane is C.C.C.C.Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5c(c4)C=CC(=O)C5)n3n2)cn1.Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5c(c4)C=CC(I)N5)n3n2)cn1.Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5c(ccc[n+]5[O-])c4)n3n2)cn1.Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1.

What is the InChIKey of 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodo-1,2-dihydroquinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1H-naphthalen-2-one;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1-oxidoquinolin-1-ium;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;methane?

The InChIKey is UZNLPAPCOFAYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N6O.C19H14F2IN7.C19H13F2N7O.C19H13F2N7.4CH4/c1-27-11-14(10-23-27)17-6-7-18-24-25-19(28(18)26-17)20(21,22)15-4-2-13-9-16(29)5-3-12(13)8-15;1-28-10-12(9-23-28)15-5-7-17-25-26-18(29(17)27-15)19(20,21)13-3-4-14-11(8-13)2-6-16(22)24-14;1-26-11-13(10-22-26)15-5-7-17-23-24-18(28(17)25-15)19(20,21)14-4-6-16-12(9-14)3-2-8-27(16)29;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;;;;/h2-8,10-11H,9H2,1H3;2-10,16,24H,1H3;2-11H,1H3;2-11H,1H3;4*1H4.

What are the key properties of 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodo-1,2-dihydroquinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1H-naphthalen-2-one;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1-oxidoquinolin-1-ium;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;methane?

6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodo-1,2-dihydroquinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1H-naphthalen-2-one;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1-oxidoquinolin-1-ium;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;methane has a molecular weight of 1732.53 g/mol, XLogP of 14.88, 12 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-iodo-1,2-dihydroquinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1H-naphthalen-2-one;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1-oxidoquinolin-1-ium;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;methane is sourced from PubChem (CID 159200693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).