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

C35H36BrCl2F6N9O3 — CID 161342491

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

3-bromo-5-[4-chloro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;5-[(1S,5R)-8-[[5-[4-chloro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 161342491) has the molecular formula C35H36BrCl2F6N9O3 and a molecular weight of 895.53 g/mol. Its IUPAC name is 3-bromo-5-[4-chloro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;5-[(1S,5R)-8-[[5-[4-chloro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-bromo-5-[4-chloro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;5-[(1S,5R)-8-[[5-[4-chloro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole
• PubChem CID: 161342491
• Molecular Formula: C35H36BrCl2F6N9O3
• Molecular Weight: 895.53 g/mol
• Exact Mass: 893.14
• IUPAC Name: 3-bromo-5-[4-chloro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;5-[(1S,5R)-8-[[5-[4-chloro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole
• SMILES: CC(C)n1nc(Br)nc1Oc1ccc(Cl)c(C(F)(F)F)c1.Cc1noc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3ccc(Cl)c(C(F)(F)F)c3)n(C(C)C)n2)n1
• InChI: InChI=1S/C23H26ClF3N6O2.C12H10BrClF3N3O/c1-12(2)33-22(34-16-6-7-19(24)18(8-16)23(25,26)27)29-20(30-33)9-17-14-4-5-15(17)11-32(10-14)21-28-13(3)31-35-21;1-6(2)20-11(18-10(13)19-20)21-7-3-4-9(14)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: VMVXQLBMHYKJDN-QVLMFNNZSA-N
• XLogP: 10.81
• TPSA: 122.04 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.53
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 3-bromo-5-[4-chloro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;5-[(1S,5R)-8-[[5-[4-chloro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole (CID 161342491) is 3-bromo-5-[4-chloro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;5-[(1S,5R)-8-[[5-[4-chloro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole.

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

The canonical SMILES for 3-bromo-5-[4-chloro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;5-[(1S,5R)-8-[[5-[4-chloro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole is CC(C)n1nc(Br)nc1Oc1ccc(Cl)c(C(F)(F)F)c1.Cc1noc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3ccc(Cl)c(C(F)(F)F)c3)n(C(C)C)n2)n1.

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

The InChIKey is VMVXQLBMHYKJDN-QVLMFNNZSA-N. The full InChI is InChI=1S/C23H26ClF3N6O2.C12H10BrClF3N3O/c1-12(2)33-22(34-16-6-7-19(24)18(8-16)23(25,26)27)29-20(30-33)9-17-14-4-5-15(17)11-32(10-14)21-28-13(3)31-35-21;1-6(2)20-11(18-10(13)19-20)21-7-3-4-9(14)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-5-[4-chloro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;5-[(1S,5R)-8-[[5-[4-chloro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole?

3-bromo-5-[4-chloro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;5-[(1S,5R)-8-[[5-[4-chloro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 895.53 g/mol, XLogP of 10.81, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-[4-chloro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;5-[(1S,5R)-8-[[5-[4-chloro-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 161342491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).