4-[[6-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;methane;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;1-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethanone

C118H108ClFN28O12 — CID 158193391

About 4-[[6-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;methane;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;1-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethanone

4-[[6-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;methane;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;1-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethanone (PubChem CID 158193391) has the molecular formula C118H108ClFN28O12 and a molecular weight of 2164.80 g/mol. Its IUPAC name is 4-[[6-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;methane;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;1-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 4-[[6-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;methane;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;1-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethanone
• PubChem CID: 158193391
• Molecular Formula: C118H108ClFN28O12
• Molecular Weight: 2164.80 g/mol
• Exact Mass: 2162.84
• IUPAC Name: 4-[[6-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;methane;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;1-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethanone
• SMILES: C.C.C.C.C.COc1ccc2c(OCc3nnc4ccc(-c5ccc(C(C)=O)cc5)nn34)ccnc2c1.COc1ccc2c(OCc3nnc4ccc(-c5ccc(C(N)=O)cc5)nn34)ccnc2c1.COc1ccc2c(OCc3nnc4ccc(-c5ccc(F)c(Cl)c5)nn34)ccnc2c1.COc1ccc2c(O[C@@H](C)c3nnc4ccc(-c5ccccc5)nn34)ncnc2c1.COc1ccc2c(O[C@H](C)c3nnc4ccc(-c5ccccc5)nn34)ncnc2c1
• InChI: InChI=1S/C24H19N5O3.C23H18N6O3.C22H15ClFN5O2.2C22H18N6O2.5CH4/c1-15(30)16-3-5-17(6-4-16)20-9-10-23-26-27-24(29(23)28-20)14-32-22-11-12-25-21-13-18(31-2)7-8-19(21)22;1-31-16-6-7-17-19(12-16)25-11-10-20(17)32-13-22-27-26-21-9-8-18(28-29(21)22)14-2-4-15(5-3-14)23(24)30;1-30-14-3-4-15-19(11-14)25-9-8-20(15)31-12-22-27-26-21-7-6-18(28-29(21)22)13-2-5-17(24)16(23)10-13;2*1-14(30-22-17-9-8-16(29-2)12-19(17)23-13-24-22)21-26-25-20-11-10-18(27-28(20)21)15-6-4-3-5-7-15;;;;;/h3-13H,14H2,1-2H3;2-12H,13H2,1H3,(H2,24,30);2-11H,12H2,1H3;2*3-14H,1-2H3;5*1H4/t;;;2*14-;;;;;/m...10...../s1
• InChIKey: GAARMJCVPRPTOU-QDBYEXQMSA-N
• XLogP: 22.82
• TPSA: 458.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 39
• Rotatable Bonds: 27
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2164.80
LogP ≤ 5	22.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;methane;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;1-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethanone?

The IUPAC name of 4-[[6-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;methane;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;1-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethanone (CID 158193391) is 4-[[6-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;methane;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;1-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethanone.

What is the SMILES notation for 4-[[6-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;methane;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;1-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethanone?

The canonical SMILES for 4-[[6-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;methane;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;1-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethanone is C.C.C.C.C.COc1ccc2c(OCc3nnc4ccc(-c5ccc(C(C)=O)cc5)nn34)ccnc2c1.COc1ccc2c(OCc3nnc4ccc(-c5ccc(C(N)=O)cc5)nn34)ccnc2c1.COc1ccc2c(OCc3nnc4ccc(-c5ccc(F)c(Cl)c5)nn34)ccnc2c1.COc1ccc2c(O[C@@H](C)c3nnc4ccc(-c5ccccc5)nn34)ncnc2c1.COc1ccc2c(O[C@H](C)c3nnc4ccc(-c5ccccc5)nn34)ncnc2c1.

What is the InChIKey of 4-[[6-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;methane;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;1-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethanone?

The InChIKey is GAARMJCVPRPTOU-QDBYEXQMSA-N. The full InChI is InChI=1S/C24H19N5O3.C23H18N6O3.C22H15ClFN5O2.2C22H18N6O2.5CH4/c1-15(30)16-3-5-17(6-4-16)20-9-10-23-26-27-24(29(23)28-20)14-32-22-11-12-25-21-13-18(31-2)7-8-19(21)22;1-31-16-6-7-17-19(12-16)25-11-10-20(17)32-13-22-27-26-21-9-8-18(28-29(21)22)14-2-4-15(5-3-14)23(24)30;1-30-14-3-4-15-19(11-14)25-9-8-20(15)31-12-22-27-26-21-7-6-18(28-29(21)22)13-2-5-17(24)16(23)10-13;2*1-14(30-22-17-9-8-16(29-2)12-19(17)23-13-24-22)21-26-25-20-11-10-18(27-28(20)21)15-6-4-3-5-7-15;;;;;/h3-13H,14H2,1-2H3;2-12H,13H2,1H3,(H2,24,30);2-11H,12H2,1H3;2*3-14H,1-2H3;5*1H4/t;;;2*14-;;;;;/m...10...../s1.

What are the key properties of 4-[[6-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;methane;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;1-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethanone?

4-[[6-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;methane;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;1-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethanone has a molecular weight of 2164.80 g/mol, XLogP of 22.82, 27 rotatable bonds, 1 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;methane;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinazoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;1-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]ethanone is sourced from PubChem (CID 158193391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).