3-bromo-5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazole;(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane

C₃₁H₃₀BrCl₂F₂N₉O₂ — CID 158868928

About 3-bromo-5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazole;(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane

3-bromo-5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazole;(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane (PubChem CID 158868928) has the molecular formula C₃₁H₃₀BrCl₂F₂N₉O₂ and a molecular weight of 755.48 g/mol. Its IUPAC name is 3-bromo-5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazole;(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: 3-bromo-5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazole;(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane
• PubChem CID: 158868928
• Molecular Formula: C₃₁H₃₀BrCl₂F₂N₉O₂
• Molecular Weight: 755.48 g/mol
• Exact Mass: 753.14
• IUPAC Name: 3-bromo-5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazole;(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane
• SMILES: [2H]C([2H])([2H])n1nc(Br)nc1Oc1ccc(F)c(Cl)c1.[2H]C([2H])([2H])n1nc(CC2[C@@H]3CC[C@H]2CN(c2cc(C)ncn2)C3)nc1Oc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C22H24ClFN6O.C9H6BrClFN3O/c1-13-7-21(26-12-25-13)30-10-14-3-4-15(11-30)17(14)9-20-27-22(29(2)28-20)31-16-5-6-19(24)18(23)8-16;1-15-9(13-8(10)14-15)16-5-2-3-7(12)6(11)4-5/h5-8,12,14-15,17H,3-4,9-11H2,1-2H3;2-4H,1H3/t14-,15+,17?;/i2D3;1D3
• InChIKey: JBPFODIFALXCOO-JJXLRYKXSA-N
• XLogP: 7.37
• TPSA: 108.90 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.48
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazole;(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane?

The IUPAC name of 3-bromo-5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazole;(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane (CID 158868928) is 3-bromo-5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazole;(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane.

What is the SMILES notation for 3-bromo-5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazole;(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane?

The canonical SMILES for 3-bromo-5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazole;(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane is [2H]C([2H])([2H])n1nc(Br)nc1Oc1ccc(F)c(Cl)c1.[2H]C([2H])([2H])n1nc(CC2[C@@H]3CC[C@H]2CN(c2cc(C)ncn2)C3)nc1Oc1ccc(F)c(Cl)c1.

What is the InChIKey of 3-bromo-5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazole;(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane?

The InChIKey is JBPFODIFALXCOO-JJXLRYKXSA-N. The full InChI is InChI=1S/C22H24ClFN6O.C9H6BrClFN3O/c1-13-7-21(26-12-25-13)30-10-14-3-4-15(11-30)17(14)9-20-27-22(29(2)28-20)31-16-5-6-19(24)18(23)8-16;1-15-9(13-8(10)14-15)16-5-2-3-7(12)6(11)4-5/h5-8,12,14-15,17H,3-4,9-11H2,1-2H3;2-4H,1H3/t14-,15+,17?;/i2D3;1D3.

What are the key properties of 3-bromo-5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazole;(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane?

3-bromo-5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazole;(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane has a molecular weight of 755.48 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazole;(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 158868928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158868928 — identifiers, structure, computed properties (public domain)

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