3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole

C₃₇H₃₆BrF₁₂N₉O₅ — CID 159891677

About 3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole

3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole (PubChem CID 159891677) has the molecular formula C₃₇H₃₆BrF₁₂N₉O₅ and a molecular weight of 994.63 g/mol. Its IUPAC name is 3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole
• PubChem CID: 159891677
• Molecular Formula: C₃₇H₃₆BrF₁₂N₉O₅
• Molecular Weight: 994.63 g/mol
• Exact Mass: 993.18
• IUPAC Name: 3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole
• SMILES: CC(C)n1nc(Br)nc1Oc1ccc(OC(F)(F)F)c(C(F)(F)F)c1.Cc1nnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3ccc(OC(F)(F)F)c(C(F)(F)F)c3)n(C(C)C)n2)o1
• InChI: InChI=1S/C24H26F6N6O3.C13H10BrF6N3O2/c1-12(2)36-21(38-16-6-7-19(39-24(28,29)30)18(8-16)23(25,26)27)31-20(34-36)9-17-14-4-5-15(17)11-35(10-14)22-33-32-13(3)37-22;1-6(2)23-11(21-10(14)22-23)24-7-3-4-9(25-13(18,19)20)8(5-7)12(15,16)17/h6-8,12,14-15,17H,4-5,9-11H2,1-3H3;3-6H,1-2H3/t14-,15+,17?
• InChIKey: NUVFSHZAFLVRMC-QVLMFNNZSA-N
• XLogP: 11.30
• TPSA: 140.50 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.63
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole (CID 159891677) is 3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole.

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

The canonical SMILES for 3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole is CC(C)n1nc(Br)nc1Oc1ccc(OC(F)(F)F)c(C(F)(F)F)c1.Cc1nnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3ccc(OC(F)(F)F)c(C(F)(F)F)c3)n(C(C)C)n2)o1.

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

The InChIKey is NUVFSHZAFLVRMC-QVLMFNNZSA-N. The full InChI is InChI=1S/C24H26F6N6O3.C13H10BrF6N3O2/c1-12(2)36-21(38-16-6-7-19(39-24(28,29)30)18(8-16)23(25,26)27)31-20(34-36)9-17-14-4-5-15(17)11-35(10-14)22-33-32-13(3)37-22;1-6(2)23-11(21-10(14)22-23)24-7-3-4-9(25-13(18,19)20)8(5-7)12(15,16)17/h6-8,12,14-15,17H,4-5,9-11H2,1-3H3;3-6H,1-2H3/t14-,15+,17?;.

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

3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole has a molecular weight of 994.63 g/mol, XLogP of 11.30, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 159891677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159891677 — identifiers, structure, computed properties (public domain)

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