6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(2-methylpropoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane;2-methylpropan-1-ol

C59H79BBr2ClF14N11O7 — CID 159304061

About 6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(2-methylpropoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane;2-methylpropan-1-ol

6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(2-methylpropoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane;2-methylpropan-1-ol (PubChem CID 159304061) has the molecular formula C59H79BBr2ClF14N11O7 and a molecular weight of 1526.40 g/mol. Its IUPAC name is 6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(2-methylpropoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane;2-methylpropan-1-ol.

Molecular Properties

• Compound Name: 6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(2-methylpropoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane;2-methylpropan-1-ol
• PubChem CID: 159304061
• Molecular Formula: C59H79BBr2ClF14N11O7
• Molecular Weight: 1526.40 g/mol
• Exact Mass: 1523.41
• IUPAC Name: 6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(2-methylpropoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane;2-methylpropan-1-ol
• SMILES: C.C.C.C.CC.CC(C)CO.CC(C)COC(F)(F)c1nnc2ccc(-c3cnc(OCC(F)(F)F)c(F)c3)cn12.CC(C)COC(F)(F)c1nnc2ccc(Br)cn12.CC1(C)OB(c2cnc(OCC(F)(F)F)c(F)c2)OC1(C)C.FC(F)(Cl)c1nnc2ccc(Br)cn12
• InChI: InChI=1S/C18H16F6N4O2.C13H16BF4NO3.C11H12BrF2N3O.C7H3BrClF2N3.C4H10O.C2H6.4CH4/c1-10(2)8-30-18(23,24)16-27-26-14-4-3-11(7-28(14)16)12-5-13(19)15(25-6-12)29-9-17(20,21)22;1-11(2)12(3,4)22-14(21-11)8-5-9(15)10(19-6-8)20-7-13(16,17)18;1-7(2)6-18-11(13,14)10-16-15-9-4-3-8(12)5-17(9)10;8-4-1-2-5-12-13-6(7(9,10)11)14(5)3-4;1-4(2)3-5;1-2;;;;/h3-7,10H,8-9H2,1-2H3;5-6H,7H2,1-4H3;3-5,7H,6H2,1-2H3;1-3H;4-5H,3H2,1-2H3;1-2H3;4*1H4
• InChIKey: LBRQAWZVRGLFJM-UHFFFAOYSA-N
• XLogP: 17.25
• TPSA: 191.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1526.40
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(2-methylpropoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane;2-methylpropan-1-ol?

The IUPAC name of 6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(2-methylpropoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane;2-methylpropan-1-ol (CID 159304061) is 6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(2-methylpropoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane;2-methylpropan-1-ol.

What is the SMILES notation for 6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(2-methylpropoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane;2-methylpropan-1-ol?

The canonical SMILES for 6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(2-methylpropoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane;2-methylpropan-1-ol is C.C.C.C.CC.CC(C)CO.CC(C)COC(F)(F)c1nnc2ccc(-c3cnc(OCC(F)(F)F)c(F)c3)cn12.CC(C)COC(F)(F)c1nnc2ccc(Br)cn12.CC1(C)OB(c2cnc(OCC(F)(F)F)c(F)c2)OC1(C)C.FC(F)(Cl)c1nnc2ccc(Br)cn12.

What is the InChIKey of 6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(2-methylpropoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane;2-methylpropan-1-ol?

The InChIKey is LBRQAWZVRGLFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N4O2.C13H16BF4NO3.C11H12BrF2N3O.C7H3BrClF2N3.C4H10O.C2H6.4CH4/c1-10(2)8-30-18(23,24)16-27-26-14-4-3-11(7-28(14)16)12-5-13(19)15(25-6-12)29-9-17(20,21)22;1-11(2)12(3,4)22-14(21-11)8-5-9(15)10(19-6-8)20-7-13(16,17)18;1-7(2)6-18-11(13,14)10-16-15-9-4-3-8(12)5-17(9)10;8-4-1-2-5-12-13-6(7(9,10)11)14(5)3-4;1-4(2)3-5;1-2;;;;/h3-7,10H,8-9H2,1-2H3;5-6H,7H2,1-4H3;3-5,7H,6H2,1-2H3;1-3H;4-5H,3H2,1-2H3;1-2H3;4*1H4.

What are the key properties of 6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(2-methylpropoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane;2-methylpropan-1-ol?

6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(2-methylpropoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane;2-methylpropan-1-ol has a molecular weight of 1526.40 g/mol, XLogP of 17.25, 16 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(2-methylpropoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane;2-methylpropan-1-ol is sourced from PubChem (CID 159304061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).