4-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[(6-imidazo[1,2-a]pyridin-6-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]-7-methoxyquinoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzenesulfonamide — IUPAC name, SMILES, InChIKey & properties

Name: 4-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[(6-imidazo[1,2-a]pyridin-6-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]-7-methoxyquinoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzenesulfonamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[(6-imidazo[1,2-a]pyridin-6-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]-7-methoxyquinoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzenesulfonamide

4-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[(6-imidazo[1,2-a]pyridin-6-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]-7-methoxyquinoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 159265179) has the molecular formula C70H54ClF3N18O8S and a molecular weight of 1399.83 g/mol. Its IUPAC name is 4-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[(6-imidazo[1,2-a]pyridin-6-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]-7-methoxyquinoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name	4-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[(6-imidazo[1,2-a]pyridin-6-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]-7-methoxyquinoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID	159265179
Molecular Formula	C70H54ClF3N18O8S
Molecular Weight	1399.83 g/mol
Exact Mass	1398.37
IUPAC Name	4-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[(6-imidazo[1,2-a]pyridin-6-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]-7-methoxyquinoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzenesulfonamide
SMILES	COc1ccc2c(OCc3nnc4ccc(-c5ccc(C(F)(F)F)c(Cl)c5)nn34)ccnc2c1.COc1ccc2c(OCc3nnc4ccc(-c5ccc(S(=O)(=O)N(C)C)cc5)nn34)ccnc2c1.COc1ccc2c(OCc3nnc4ccc(-c5ccc6nccn6c5)nn34)ccnc2c1
InChI	InChI=1S/C24H22N6O4S.C23H15ClF3N5O2.C23H17N7O2/c1-29(2)35(31,32)18-7-4-16(5-8-18)20-10-11-23-26-27-24(30(23)28-20)15-34-22-12-13-25-21-14-17(33-3)6-9-19(21)22;1-33-14-3-4-15-19(11-14)28-9-8-20(15)34-12-22-30-29-21-7-6-18(31-32(21)22)13-2-5-16(17(24)10-13)23(25,26)27;1-31-16-3-4-17-19(12-16)24-9-8-20(17)32-14-23-27-26-22-7-5-18(28-30(22)23)15-2-6-21-25-10-11-29(21)13-15/h4-14H,15H2,1-3H3;2-11H,12H2,1H3;2-13H,14H2,1H3
InChIKey	KWZWEZSQKDSQIJ-UHFFFAOYSA-N
XLogP	12.35
TPSA	277.97 Å²
H-Bond Donors
H-Bond Acceptors	25
Rotatable Bonds	17
Heavy Atoms	101
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.83
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Analyze 4-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[(6-imidazo[1,2-a]pyridin-6-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]-7-methoxyquinoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[(6-imidazo[1,2-a]pyridin-6-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]-7-methoxyquinoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[(6-imidazo[1,2-a]pyridin-6-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]-7-methoxyquinoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzenesulfonamide (CID 159265179) is 4-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[(6-imidazo[1,2-a]pyridin-6-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]-7-methoxyquinoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[(6-imidazo[1,2-a]pyridin-6-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]-7-methoxyquinoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[(6-imidazo[1,2-a]pyridin-6-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]-7-methoxyquinoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzenesulfonamide is COc1ccc2c(OCc3nnc4ccc(-c5ccc(C(F)(F)F)c(Cl)c5)nn34)ccnc2c1.COc1ccc2c(OCc3nnc4ccc(-c5ccc(S(=O)(=O)N(C)C)cc5)nn34)ccnc2c1.COc1ccc2c(OCc3nnc4ccc(-c5ccc6nccn6c5)nn34)ccnc2c1.

What is the InChIKey of 4-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[(6-imidazo[1,2-a]pyridin-6-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]-7-methoxyquinoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is KWZWEZSQKDSQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4S.C23H15ClF3N5O2.C23H17N7O2/c1-29(2)35(31,32)18-7-4-16(5-8-18)20-10-11-23-26-27-24(30(23)28-20)15-34-22-12-13-25-21-14-17(33-3)6-9-19(21)22;1-33-14-3-4-15-19(11-14)28-9-8-20(15)34-12-22-30-29-21-7-6-18(31-32(21)22)13-2-5-16(17(24)10-13)23(25,26)27;1-31-16-3-4-17-19(12-16)24-9-8-20(17)32-14-23-27-26-22-7-5-18(28-30(22)23)15-2-6-21-25-10-11-29(21)13-15/h4-14H,15H2,1-3H3;2-11H,12H2,1H3;2-13H,14H2,1H3.

What are the key properties of 4-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[(6-imidazo[1,2-a]pyridin-6-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]-7-methoxyquinoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzenesulfonamide?

Where does this data come from?

All data for 4-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;4-[(6-imidazo[1,2-a]pyridin-6-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]-7-methoxyquinoline;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 159265179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).