3-tert-butyl-6-[4-(2,2-difluoropropoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-tert-butyl-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile;6-[4-(1,1-difluoroethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile

C114H92F6N26O6 — CID 160710985

About 3-tert-butyl-6-[4-(2,2-difluoropropoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-tert-butyl-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile;6-[4-(1,1-difluoroethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile

3-tert-butyl-6-[4-(2,2-difluoropropoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-tert-butyl-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile;6-[4-(1,1-difluoroethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile (PubChem CID 160710985) has the molecular formula C114H92F6N26O6 and a molecular weight of 2036.15 g/mol. Its IUPAC name is 3-tert-butyl-6-[4-(2,2-difluoropropoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-tert-butyl-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile;6-[4-(1,1-difluoroethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-tert-butyl-6-[4-(2,2-difluoropropoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-tert-butyl-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile;6-[4-(1,1-difluoroethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile
• PubChem CID: 160710985
• Molecular Formula: C114H92F6N26O6
• Molecular Weight: 2036.15 g/mol
• Exact Mass: 2034.76
• IUPAC Name: 3-tert-butyl-6-[4-(2,2-difluoropropoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-tert-butyl-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile;6-[4-(1,1-difluoroethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile
• SMILES: CC(C)(C)c1nnc2ccc(-c3ccc(Oc4ccccc4)cc3)nn12.CC(F)(F)COc1ccc(-c2ccc3nnc(C(C)(C)C)n3n2)cc1.CC(F)(F)Oc1ccc(-c2ccc3nncn3n2)cc1.Cc1cc(OC(C)(F)F)ccc1-c1ccc2nnc(-c3ccc(C#N)cc3)n2n1.N#Cc1ccc(-c2nnc3ccc(-c4ccc(Oc5ccccc5)cc4)nn23)cc1.c1ccc(Oc2ccc(-c3ccc4nncn4n3)cc2)cc1
• InChI: InChI=1S/C24H15N5O.C21H15F2N5O.C21H20N4O.C18H20F2N4O.C17H12N4O.C13H10F2N4O/c25-16-17-6-8-19(9-7-17)24-27-26-23-15-14-22(28-29(23)24)18-10-12-21(13-11-18)30-20-4-2-1-3-5-20;1-13-11-16(29-21(2,22)23)7-8-17(13)18-9-10-19-25-26-20(28(19)27-18)15-5-3-14(12-24)4-6-15;1-21(2,3)20-23-22-19-14-13-18(24-25(19)20)15-9-11-17(12-10-15)26-16-7-5-4-6-8-16;1-17(2,3)16-22-21-15-10-9-14(23-24(15)16)12-5-7-13(8-6-12)25-11-18(4,19)20;1-2-4-14(5-3-1)22-15-8-6-13(7-9-15)16-10-11-17-19-18-12-21(17)20-16;1-13(14,15)20-10-4-2-9(3-5-10)11-6-7-12-17-16-8-19(12)18-11/h1-15H;3-11H,1-2H3;4-14H,1-3H3;5-10H,11H2,1-4H3;1-12H;2-8H,1H3
• InChIKey: RRVWHCUCEPWPMO-UHFFFAOYSA-N
• XLogP: 25.12
• TPSA: 361.44 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2036.15
LogP ≤ 5	25.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[4-(2,2-difluoropropoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-tert-butyl-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile;6-[4-(1,1-difluoroethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile?

The IUPAC name of 3-tert-butyl-6-[4-(2,2-difluoropropoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-tert-butyl-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile;6-[4-(1,1-difluoroethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile (CID 160710985) is 3-tert-butyl-6-[4-(2,2-difluoropropoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-tert-butyl-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile;6-[4-(1,1-difluoroethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile.

What is the SMILES notation for 3-tert-butyl-6-[4-(2,2-difluoropropoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-tert-butyl-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile;6-[4-(1,1-difluoroethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile?

The canonical SMILES for 3-tert-butyl-6-[4-(2,2-difluoropropoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-tert-butyl-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile;6-[4-(1,1-difluoroethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile is CC(C)(C)c1nnc2ccc(-c3ccc(Oc4ccccc4)cc3)nn12.CC(F)(F)COc1ccc(-c2ccc3nnc(C(C)(C)C)n3n2)cc1.CC(F)(F)Oc1ccc(-c2ccc3nncn3n2)cc1.Cc1cc(OC(C)(F)F)ccc1-c1ccc2nnc(-c3ccc(C#N)cc3)n2n1.N#Cc1ccc(-c2nnc3ccc(-c4ccc(Oc5ccccc5)cc4)nn23)cc1.c1ccc(Oc2ccc(-c3ccc4nncn4n3)cc2)cc1.

What is the InChIKey of 3-tert-butyl-6-[4-(2,2-difluoropropoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-tert-butyl-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile;6-[4-(1,1-difluoroethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile?

The InChIKey is RRVWHCUCEPWPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N5O.C21H15F2N5O.C21H20N4O.C18H20F2N4O.C17H12N4O.C13H10F2N4O/c25-16-17-6-8-19(9-7-17)24-27-26-23-15-14-22(28-29(23)24)18-10-12-21(13-11-18)30-20-4-2-1-3-5-20;1-13-11-16(29-21(2,22)23)7-8-17(13)18-9-10-19-25-26-20(28(19)27-18)15-5-3-14(12-24)4-6-15;1-21(2,3)20-23-22-19-14-13-18(24-25(19)20)15-9-11-17(12-10-15)26-16-7-5-4-6-8-16;1-17(2,3)16-22-21-15-10-9-14(23-24(15)16)12-5-7-13(8-6-12)25-11-18(4,19)20;1-2-4-14(5-3-1)22-15-8-6-13(7-9-15)16-10-11-17-19-18-12-21(17)20-16;1-13(14,15)20-10-4-2-9(3-5-10)11-6-7-12-17-16-8-19(12)18-11/h1-15H;3-11H,1-2H3;4-14H,1-3H3;5-10H,11H2,1-4H3;1-12H;2-8H,1H3.

What are the key properties of 3-tert-butyl-6-[4-(2,2-difluoropropoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-tert-butyl-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile;6-[4-(1,1-difluoroethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile?

3-tert-butyl-6-[4-(2,2-difluoropropoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-tert-butyl-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile;6-[4-(1,1-difluoroethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile has a molecular weight of 2036.15 g/mol, XLogP of 25.12, 21 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-6-[4-(2,2-difluoropropoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-tert-butyl-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile;6-[4-(1,1-difluoroethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;4-[6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 160710985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).