3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol

C36H39ClF12N10O4 — CID 157455768

About 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol

3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol (PubChem CID 157455768) has the molecular formula C36H39ClF12N10O4 and a molecular weight of 939.20 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol.

Molecular Properties

• Compound Name: 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol
• PubChem CID: 157455768
• Molecular Formula: C36H39ClF12N10O4
• Molecular Weight: 939.20 g/mol
• Exact Mass: 938.27
• IUPAC Name: 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol
• SMILES: C.C.CC(C)CO.CC(C)COC(F)(F)c1nnc2cnc(-c3cnc(OCC(F)(F)F)c(F)c3)cn12.Fc1cc(-c2cn3c(C(F)(F)Cl)nnc3cn2)cnc1OCC(F)(F)F
• InChI: InChI=1S/C17H15F6N5O2.C13H6ClF6N5O.C4H10O.2CH4/c1-9(2)7-30-17(22,23)15-27-26-13-5-24-12(6-28(13)15)10-3-11(18)14(25-4-10)29-8-16(19,20)21;14-13(19,20)11-24-23-9-3-21-8(4-25(9)11)6-1-7(15)10(22-2-6)26-5-12(16,17)18;1-4(2)3-5;;/h3-6,9H,7-8H2,1-2H3;1-4H,5H2;4-5H,3H2,1-2H3;2*1H4
• InChIKey: BTIJJQCJJIRWOD-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 159.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.20
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol (CID 157455768) is 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol.

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

The canonical SMILES for 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol is C.C.CC(C)CO.CC(C)COC(F)(F)c1nnc2cnc(-c3cnc(OCC(F)(F)F)c(F)c3)cn12.Fc1cc(-c2cn3c(C(F)(F)Cl)nnc3cn2)cnc1OCC(F)(F)F.

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

The InChIKey is BTIJJQCJJIRWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6N5O2.C13H6ClF6N5O.C4H10O.2CH4/c1-9(2)7-30-17(22,23)15-27-26-13-5-24-12(6-28(13)15)10-3-11(18)14(25-4-10)29-8-16(19,20)21;14-13(19,20)11-24-23-9-3-21-8(4-25(9)11)6-1-7(15)10(22-2-6)26-5-12(16,17)18;1-4(2)3-5;;/h3-6,9H,7-8H2,1-2H3;1-4H,5H2;4-5H,3H2,1-2H3;2*1H4.

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

3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol has a molecular weight of 939.20 g/mol, XLogP of 9.45, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol is sourced from PubChem (CID 157455768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).