6-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane

C37H38BClF12N10O4 — CID 157468947

About 6-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane

6-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane (PubChem CID 157468947) has the molecular formula C37H38BClF12N10O4 and a molecular weight of 961.02 g/mol. Its IUPAC name is 6-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane.

Molecular Properties

• Compound Name: 6-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane
• PubChem CID: 157468947
• Molecular Formula: C37H38BClF12N10O4
• Molecular Weight: 961.02 g/mol
• Exact Mass: 960.27
• IUPAC Name: 6-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane
• SMILES: C.CC(C)(Oc1ncc(-c2ccc3nnc(C(F)F)n3n2)cc1F)C(F)(F)F.CC(C)(Oc1ncc(B2OC(C)(C)C(C)(C)O2)cc1F)C(F)(F)F.FC(F)c1nnc2ccc(Cl)nn12
• InChI: InChI=1S/C15H20BF4NO3.C15H11F6N5O.C6H3ClF2N4.CH4/c1-12(2)13(3,4)24-16(23-12)9-7-10(17)11(21-8-9)22-14(5,6)15(18,19)20;1-14(2,15(19,20)21)27-13-8(16)5-7(6-22-13)9-3-4-10-23-24-12(11(17)18)26(10)25-9;7-3-1-2-4-10-11-6(5(8)9)13(4)12-3;/h7-8H,1-6H3;3-6,11H,1-2H3;1-2,5H;1H4
• InChIKey: BUULHUJFJJNSSO-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 148.86 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.02
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane?

The IUPAC name of 6-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane (CID 157468947) is 6-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane.

What is the SMILES notation for 6-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane?

The canonical SMILES for 6-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane is C.CC(C)(Oc1ncc(-c2ccc3nnc(C(F)F)n3n2)cc1F)C(F)(F)F.CC(C)(Oc1ncc(B2OC(C)(C)C(C)(C)O2)cc1F)C(F)(F)F.FC(F)c1nnc2ccc(Cl)nn12.

What is the InChIKey of 6-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane?

The InChIKey is BUULHUJFJJNSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BF4NO3.C15H11F6N5O.C6H3ClF2N4.CH4/c1-12(2)13(3,4)24-16(23-12)9-7-10(17)11(21-8-9)22-14(5,6)15(18,19)20;1-14(2,15(19,20)21)27-13-8(16)5-7(6-22-13)9-3-4-10-23-24-12(11(17)18)26(10)25-9;7-3-1-2-4-10-11-6(5(8)9)13(4)12-3;/h7-8H,1-6H3;3-6,11H,1-2H3;1-2,5H;1H4.

What are the key properties of 6-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane?

6-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane has a molecular weight of 961.02 g/mol, XLogP of 9.57, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypyridine;methane is sourced from PubChem (CID 157468947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).