2-(1,3-benzodioxol-5-yl)-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone;6-(4-benzylpiperazin-1-yl)-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-(4-chlorophenyl)-1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone;3-(1,1-difluoroethyl)-6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine;ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate;1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine

C137H138ClF11N42O9S — CID 162119403

About 2-(1,3-benzodioxol-5-yl)-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone;6-(4-benzylpiperazin-1-yl)-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-(4-chlorophenyl)-1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone;3-(1,1-difluoroethyl)-6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine;ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate;1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine

2-(1,3-benzodioxol-5-yl)-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone;6-(4-benzylpiperazin-1-yl)-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-(4-chlorophenyl)-1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone;3-(1,1-difluoroethyl)-6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine;ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate;1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 162119403) has the molecular formula C137H138ClF11N42O9S and a molecular weight of 2793.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone;6-(4-benzylpiperazin-1-yl)-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-(4-chlorophenyl)-1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone;3-(1,1-difluoroethyl)-6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine;ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate;1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone;6-(4-benzylpiperazin-1-yl)-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-(4-chlorophenyl)-1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone;3-(1,1-difluoroethyl)-6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine;ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate;1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
• PubChem CID: 162119403
• Molecular Formula: C137H138ClF11N42O9S
• Molecular Weight: 2793.39 g/mol
• Exact Mass: 2791.09
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone;6-(4-benzylpiperazin-1-yl)-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-(4-chlorophenyl)-1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone;3-(1,1-difluoroethyl)-6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine;ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate;1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
• SMILES: CC(F)(F)c1nnc2ccc(N3CCN(Cc4ccccc4)CC3)nn12.CCOC(=O)N1CCN(c2ccc3nnc(C(C)(F)F)n3n2)CC1.CN1CCN(c2ccc3nnc(C(C)(F)F)n3n2)CC1.Cc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccccc5)n4n3)CC2)cc1.O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1.O=C(Cc1ccc2c(c1)OCO2)N1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1.O=C(Cc1ccccc1C(F)(F)F)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1
• InChI: InChI=1S/C24H20F4N6O.C24H22N6O3.C23H20ClFN6O.C22H22N6O2S.C18H20F2N6.C14H18F2N6O2.C12H16F2N6/c25-18-7-5-16(6-8-18)23-30-29-20-9-10-21(31-34(20)23)32-11-13-33(14-12-32)22(35)15-17-3-1-2-4-19(17)24(26,27)28;31-23(15-17-6-7-19-20(14-17)33-16-32-19)29-12-10-28(11-13-29)22-9-8-21-25-26-24(30(21)27-22)18-4-2-1-3-5-18;24-18-5-1-16(2-6-18)15-22(32)30-13-11-29(12-14-30)21-10-9-20-26-27-23(31(20)28-21)17-3-7-19(25)8-4-17;1-17-7-9-19(10-8-17)31(29,30)27-15-13-26(14-16-27)21-12-11-20-23-24-22(28(20)25-21)18-5-3-2-4-6-18;1-18(19,20)17-22-21-15-7-8-16(23-26(15)17)25-11-9-24(10-12-25)13-14-5-3-2-4-6-14;1-3-24-13(23)21-8-6-20(7-9-21)11-5-4-10-17-18-12(14(2,15)16)22(10)19-11;1-12(13,14)11-16-15-9-3-4-10(17-20(9)11)19-7-5-18(2)6-8-19/h1-10H,11-15H2;1-9,14H,10-13,15-16H2;1-10H,11-15H2;2-12H,13-16H2,1H3;2-8H,9-13H2,1H3;4-5H,3,6-9H2,1-2H3;3-4H,5-8H2,1-2H3
• InChIKey: ZHFCBKWEIRAEMH-UHFFFAOYSA-N
• XLogP: 17.40
• TPSA: 477.03 Ų
• H-Bond Acceptors: 46
• Rotatable Bonds: 25
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2793.39
LogP ≤ 5	17.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone;6-(4-benzylpiperazin-1-yl)-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-(4-chlorophenyl)-1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone;3-(1,1-difluoroethyl)-6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine;ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate;1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone;6-(4-benzylpiperazin-1-yl)-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-(4-chlorophenyl)-1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone;3-(1,1-difluoroethyl)-6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine;ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate;1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 162119403) is 2-(1,3-benzodioxol-5-yl)-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone;6-(4-benzylpiperazin-1-yl)-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-(4-chlorophenyl)-1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone;3-(1,1-difluoroethyl)-6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine;ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate;1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone;6-(4-benzylpiperazin-1-yl)-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-(4-chlorophenyl)-1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone;3-(1,1-difluoroethyl)-6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine;ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate;1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone;6-(4-benzylpiperazin-1-yl)-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-(4-chlorophenyl)-1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone;3-(1,1-difluoroethyl)-6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine;ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate;1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine is CC(F)(F)c1nnc2ccc(N3CCN(Cc4ccccc4)CC3)nn12.CCOC(=O)N1CCN(c2ccc3nnc(C(C)(F)F)n3n2)CC1.CN1CCN(c2ccc3nnc(C(C)(F)F)n3n2)CC1.Cc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccccc5)n4n3)CC2)cc1.O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1.O=C(Cc1ccc2c(c1)OCO2)N1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1.O=C(Cc1ccccc1C(F)(F)F)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone;6-(4-benzylpiperazin-1-yl)-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-(4-chlorophenyl)-1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone;3-(1,1-difluoroethyl)-6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine;ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate;1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?

The InChIKey is ZHFCBKWEIRAEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N6O.C24H22N6O3.C23H20ClFN6O.C22H22N6O2S.C18H20F2N6.C14H18F2N6O2.C12H16F2N6/c25-18-7-5-16(6-8-18)23-30-29-20-9-10-21(31-34(20)23)32-11-13-33(14-12-32)22(35)15-17-3-1-2-4-19(17)24(26,27)28;31-23(15-17-6-7-19-20(14-17)33-16-32-19)29-12-10-28(11-13-29)22-9-8-21-25-26-24(30(21)27-22)18-4-2-1-3-5-18;24-18-5-1-16(2-6-18)15-22(32)30-13-11-29(12-14-30)21-10-9-20-26-27-23(31(20)28-21)17-3-7-19(25)8-4-17;1-17-7-9-19(10-8-17)31(29,30)27-15-13-26(14-16-27)21-12-11-20-23-24-22(28(20)25-21)18-5-3-2-4-6-18;1-18(19,20)17-22-21-15-7-8-16(23-26(15)17)25-11-9-24(10-12-25)13-14-5-3-2-4-6-14;1-3-24-13(23)21-8-6-20(7-9-21)11-5-4-10-17-18-12(14(2,15)16)22(10)19-11;1-12(13,14)11-16-15-9-3-4-10(17-20(9)11)19-7-5-18(2)6-8-19/h1-10H,11-15H2;1-9,14H,10-13,15-16H2;1-10H,11-15H2;2-12H,13-16H2,1H3;2-8H,9-13H2,1H3;4-5H,3,6-9H2,1-2H3;3-4H,5-8H2,1-2H3.

What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone;6-(4-benzylpiperazin-1-yl)-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-(4-chlorophenyl)-1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone;3-(1,1-difluoroethyl)-6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine;ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate;1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?

2-(1,3-benzodioxol-5-yl)-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone;6-(4-benzylpiperazin-1-yl)-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-(4-chlorophenyl)-1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone;3-(1,1-difluoroethyl)-6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine;ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate;1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 2793.39 g/mol, XLogP of 17.40, 25 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone;6-(4-benzylpiperazin-1-yl)-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine;2-(4-chlorophenyl)-1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone;3-(1,1-difluoroethyl)-6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine;ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate;1-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 162119403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).