3-bromo-1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole;3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-amine;3-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-oxadiazole

C43H44BrF12N13O4 — CID 158925312

About 3-bromo-1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole;3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-amine;3-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-oxadiazole

3-bromo-1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole;3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-amine;3-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-oxadiazole (PubChem CID 158925312) has the molecular formula C43H44BrF12N13O4 and a molecular weight of 1114.79 g/mol. Its IUPAC name is 3-bromo-1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole;3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-amine;3-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-bromo-1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole;3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-amine;3-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-oxadiazole
• PubChem CID: 158925312
• Molecular Formula: C43H44BrF12N13O4
• Molecular Weight: 1114.79 g/mol
• Exact Mass: 1113.26
• IUPAC Name: 3-bromo-1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole;3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-amine;3-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-oxadiazole
• SMILES: Cc1noc(N2CC3CCC(C2)C3Cc2nc(Oc3cccc(C(F)(F)F)c3)n(CC(F)(F)F)n2)n1.Cc1noc(N2CC3CCC(C2)C3N)n1.FC(F)(F)Cn1nc(Br)nc1Oc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H22F6N6O2.C11H6BrF6N3O.C10H16N4O/c1-12-29-19(36-32-12)33-9-13-5-6-14(10-33)17(13)8-18-30-20(34(31-18)11-21(23,24)25)35-16-4-2-3-15(7-16)22(26,27)28;12-8-19-9(21(20-8)5-10(13,14)15)22-7-3-1-2-6(4-7)11(16,17)18;1-6-12-10(15-13-6)14-4-7-2-3-8(5-14)9(7)11/h2-4,7,13-14,17H,5-6,8-11H2,1H3;1-4H,5H2;7-9H,2-5,11H2,1H3
• InChIKey: JIJDYJCKISCMDY-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 190.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.79
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole;3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-amine;3-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-oxadiazole?

The IUPAC name of 3-bromo-1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole;3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-amine;3-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-oxadiazole (CID 158925312) is 3-bromo-1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole;3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-amine;3-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-oxadiazole.

What is the SMILES notation for 3-bromo-1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole;3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-amine;3-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-oxadiazole?

The canonical SMILES for 3-bromo-1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole;3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-amine;3-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-oxadiazole is Cc1noc(N2CC3CCC(C2)C3Cc2nc(Oc3cccc(C(F)(F)F)c3)n(CC(F)(F)F)n2)n1.Cc1noc(N2CC3CCC(C2)C3N)n1.FC(F)(F)Cn1nc(Br)nc1Oc1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-bromo-1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole;3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-amine;3-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-oxadiazole?

The InChIKey is JIJDYJCKISCMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N6O2.C11H6BrF6N3O.C10H16N4O/c1-12-29-19(36-32-12)33-9-13-5-6-14(10-33)17(13)8-18-30-20(34(31-18)11-21(23,24)25)35-16-4-2-3-15(7-16)22(26,27)28;12-8-19-9(21(20-8)5-10(13,14)15)22-7-3-1-2-6(4-7)11(16,17)18;1-6-12-10(15-13-6)14-4-7-2-3-8(5-14)9(7)11/h2-4,7,13-14,17H,5-6,8-11H2,1H3;1-4H,5H2;7-9H,2-5,11H2,1H3.

What are the key properties of 3-bromo-1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole;3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-amine;3-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-oxadiazole?

3-bromo-1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole;3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-amine;3-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-oxadiazole has a molecular weight of 1114.79 g/mol, XLogP of 10.01, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazole;3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-amine;3-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 158925312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).