5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-(3,5-diethoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-(3-methylbutyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-(3-phenoxyphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole

C113H91BrF12N12O9S — CID 160874890

About 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-(3,5-diethoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-(3-methylbutyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-(3-phenoxyphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole

5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-(3,5-diethoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-(3-methylbutyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-(3-phenoxyphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole (PubChem CID 160874890) has the molecular formula C113H91BrF12N12O9S and a molecular weight of 2100.99 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-(3,5-diethoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-(3-methylbutyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-(3-phenoxyphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-(3,5-diethoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-(3-methylbutyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-(3-phenoxyphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
• PubChem CID: 160874890
• Molecular Formula: C113H91BrF12N12O9S
• Molecular Weight: 2100.99 g/mol
• Exact Mass: 2098.57
• IUPAC Name: 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-(3,5-diethoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-(3-methylbutyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-(3-phenoxyphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
• SMILES: CCOc1cc(OCC)cc(-c2nc(-c3ccccc3C)no2)c1.Cc1ccccc1-c1noc(-c2cc(-c3ccccc3)c(C(F)(F)F)s2)n1.Cc1ccccc1-c1noc(-c2cc(Br)cc(C(F)(F)F)c2)n1.Cc1ccccc1-c1noc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.Cc1ccccc1-c1noc(-c2cccc(CCC(C)C)c2)n1.Cc1ccccc1-c1noc(-c2cccc(Oc3ccccc3)c2)n1
• InChI: InChI=1S/C21H16N2O2.C20H13F3N2OS.C20H22N2O.C19H20N2O3.C17H10F6N2O.C16H10BrF3N2O/c1-15-8-5-6-13-19(15)20-22-21(25-23-20)16-9-7-12-18(14-16)24-17-10-3-2-4-11-17;1-12-7-5-6-10-14(12)18-24-19(26-25-18)16-11-15(13-8-3-2-4-9-13)17(27-16)20(21,22)23;1-14(2)11-12-16-8-6-9-17(13-16)20-21-19(22-23-20)18-10-5-4-7-15(18)3;1-4-22-15-10-14(11-16(12-15)23-5-2)19-20-18(21-24-19)17-9-7-6-8-13(17)3;1-9-4-2-3-5-13(9)14-24-15(26-25-14)10-6-11(16(18,19)20)8-12(7-10)17(21,22)23;1-9-4-2-3-5-13(9)14-21-15(23-22-14)10-6-11(16(18,19)20)8-12(17)7-10/h2-14H,1H3;2-11H,1H3;4-10,13-14H,11-12H2,1-3H3;6-12H,4-5H2,1-3H3;2-8H,1H3;2-8H,1H3
• InChIKey: SMGKUDCJJYYVDV-UHFFFAOYSA-N
• XLogP: 33.02
• TPSA: 261.21 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2100.99
LogP ≤ 5	33.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-(3,5-diethoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-(3-methylbutyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-(3-phenoxyphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?

The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-(3,5-diethoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-(3-methylbutyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-(3-phenoxyphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole (CID 160874890) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-(3,5-diethoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-(3-methylbutyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-(3-phenoxyphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole.

What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-(3,5-diethoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-(3-methylbutyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-(3-phenoxyphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?

The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-(3,5-diethoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-(3-methylbutyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-(3-phenoxyphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole is CCOc1cc(OCC)cc(-c2nc(-c3ccccc3C)no2)c1.Cc1ccccc1-c1noc(-c2cc(-c3ccccc3)c(C(F)(F)F)s2)n1.Cc1ccccc1-c1noc(-c2cc(Br)cc(C(F)(F)F)c2)n1.Cc1ccccc1-c1noc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.Cc1ccccc1-c1noc(-c2cccc(CCC(C)C)c2)n1.Cc1ccccc1-c1noc(-c2cccc(Oc3ccccc3)c2)n1.

What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-(3,5-diethoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-(3-methylbutyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-(3-phenoxyphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?

The InChIKey is SMGKUDCJJYYVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2.C20H13F3N2OS.C20H22N2O.C19H20N2O3.C17H10F6N2O.C16H10BrF3N2O/c1-15-8-5-6-13-19(15)20-22-21(25-23-20)16-9-7-12-18(14-16)24-17-10-3-2-4-11-17;1-12-7-5-6-10-14(12)18-24-19(26-25-18)16-11-15(13-8-3-2-4-9-13)17(27-16)20(21,22)23;1-14(2)11-12-16-8-6-9-17(13-16)20-21-19(22-23-20)18-10-5-4-7-15(18)3;1-4-22-15-10-14(11-16(12-15)23-5-2)19-20-18(21-24-19)17-9-7-6-8-13(17)3;1-9-4-2-3-5-13(9)14-24-15(26-25-14)10-6-11(16(18,19)20)8-12(7-10)17(21,22)23;1-9-4-2-3-5-13(9)14-21-15(23-22-14)10-6-11(16(18,19)20)8-12(17)7-10/h2-14H,1H3;2-11H,1H3;4-10,13-14H,11-12H2,1-3H3;6-12H,4-5H2,1-3H3;2-8H,1H3;2-8H,1H3.

What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-(3,5-diethoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-(3-methylbutyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-(3-phenoxyphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?

5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-(3,5-diethoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-(3-methylbutyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-(3-phenoxyphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole has a molecular weight of 2100.99 g/mol, XLogP of 33.02, 22 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;5-(3,5-diethoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole;5-[3-(3-methylbutyl)phenyl]-3-(2-methylphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-(3-phenoxyphenyl)-1,2,4-oxadiazole;3-(2-methylphenyl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 160874890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).