3-(3-bromo-2-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-isocyano-2-methylphenyl)-1,2,4-oxadiazole;5-(4-ethylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(3-methyl-5-phenylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(5-methyl-4-phenylthiophen-2-yl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-[3-(2-methylpropyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;5-(4-phenylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole

C128H121BrN20O11S — CID 161179386

About 3-(3-bromo-2-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-isocyano-2-methylphenyl)-1,2,4-oxadiazole;5-(4-ethylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(3-methyl-5-phenylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(5-methyl-4-phenylthiophen-2-yl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-[3-(2-methylpropyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;5-(4-phenylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole

3-(3-bromo-2-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-isocyano-2-methylphenyl)-1,2,4-oxadiazole;5-(4-ethylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(3-methyl-5-phenylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(5-methyl-4-phenylthiophen-2-yl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-[3-(2-methylpropyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;5-(4-phenylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 161179386) has the molecular formula C128H121BrN20O11S and a molecular weight of 2227.48 g/mol. Its IUPAC name is 3-(3-bromo-2-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-isocyano-2-methylphenyl)-1,2,4-oxadiazole;5-(4-ethylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(3-methyl-5-phenylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(5-methyl-4-phenylthiophen-2-yl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-[3-(2-methylpropyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;5-(4-phenylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-(3-bromo-2-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-isocyano-2-methylphenyl)-1,2,4-oxadiazole;5-(4-ethylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(3-methyl-5-phenylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(5-methyl-4-phenylthiophen-2-yl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-[3-(2-methylpropyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;5-(4-phenylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole
• PubChem CID: 161179386
• Molecular Formula: C128H121BrN20O11S
• Molecular Weight: 2227.48 g/mol
• Exact Mass: 2224.84
• IUPAC Name: 3-(3-bromo-2-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-isocyano-2-methylphenyl)-1,2,4-oxadiazole;5-(4-ethylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(3-methyl-5-phenylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(5-methyl-4-phenylthiophen-2-yl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-[3-(2-methylpropyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;5-(4-phenylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole
• SMILES: CC(C)Cc1cccc(-c2nc(-c3ccncc3)no2)c1.CCC1CCC(c2nc(-c3ccncc3)no2)CC1.CCOc1ccc(-c2nc(-c3cccc(Br)c3C)no2)cc1OCC.Cc1cc(-c2ccccc2)cc(-c2nc(-c3ccncc3)no2)c1.Cc1sc(-c2nc(-c3ccncc3)no2)cc1-c1ccccc1.[C-]#[N+]c1ccc(-c2noc(-c3ccc(OCC)c(OCC)c3)n2)c(C)c1.c1ccc(C2CCC(c3nc(-c4ccncc4)no3)CC2)cc1
• InChI: InChI=1S/C20H19N3O3.C20H15N3O.C19H19BrN2O3.C19H19N3O.C18H13N3OS.C17H17N3O.C15H19N3O/c1-5-24-17-10-7-14(12-18(17)25-6-2)20-22-19(23-26-20)16-9-8-15(21-4)11-13(16)3;1-14-11-17(15-5-3-2-4-6-15)13-18(12-14)20-22-19(23-24-20)16-7-9-21-10-8-16;1-4-23-16-10-9-13(11-17(16)24-5-2)19-21-18(22-25-19)14-7-6-8-15(20)12(14)3;1-2-4-14(5-3-1)15-6-8-17(9-7-15)19-21-18(22-23-19)16-10-12-20-13-11-16;1-12-15(13-5-3-2-4-6-13)11-16(23-12)18-20-17(21-22-18)14-7-9-19-10-8-14;1-12(2)10-13-4-3-5-15(11-13)17-19-16(20-21-17)14-6-8-18-9-7-14;1-2-11-3-5-13(6-4-11)15-17-14(18-19-15)12-7-9-16-10-8-12/h7-12H,5-6H2,1-3H3;2-13H,1H3;6-11H,4-5H2,1-3H3;1-5,10-13,15,17H,6-9H2;2-11H,1H3;3-9,11-12H,10H2,1-2H3;7-11,13H,2-6H2,1H3
• InChIKey: USFXORYILNBEFG-UHFFFAOYSA-N
• XLogP: 32.33
• TPSA: 378.17 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2227.48
LogP ≤ 5	32.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-isocyano-2-methylphenyl)-1,2,4-oxadiazole;5-(4-ethylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(3-methyl-5-phenylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(5-methyl-4-phenylthiophen-2-yl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-[3-(2-methylpropyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;5-(4-phenylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole?

The IUPAC name of 3-(3-bromo-2-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-isocyano-2-methylphenyl)-1,2,4-oxadiazole;5-(4-ethylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(3-methyl-5-phenylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(5-methyl-4-phenylthiophen-2-yl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-[3-(2-methylpropyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;5-(4-phenylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole (CID 161179386) is 3-(3-bromo-2-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-isocyano-2-methylphenyl)-1,2,4-oxadiazole;5-(4-ethylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(3-methyl-5-phenylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(5-methyl-4-phenylthiophen-2-yl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-[3-(2-methylpropyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;5-(4-phenylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole.

What is the SMILES notation for 3-(3-bromo-2-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-isocyano-2-methylphenyl)-1,2,4-oxadiazole;5-(4-ethylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(3-methyl-5-phenylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(5-methyl-4-phenylthiophen-2-yl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-[3-(2-methylpropyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;5-(4-phenylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole?

The canonical SMILES for 3-(3-bromo-2-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-isocyano-2-methylphenyl)-1,2,4-oxadiazole;5-(4-ethylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(3-methyl-5-phenylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(5-methyl-4-phenylthiophen-2-yl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-[3-(2-methylpropyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;5-(4-phenylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole is CC(C)Cc1cccc(-c2nc(-c3ccncc3)no2)c1.CCC1CCC(c2nc(-c3ccncc3)no2)CC1.CCOc1ccc(-c2nc(-c3cccc(Br)c3C)no2)cc1OCC.Cc1cc(-c2ccccc2)cc(-c2nc(-c3ccncc3)no2)c1.Cc1sc(-c2nc(-c3ccncc3)no2)cc1-c1ccccc1.[C-]#[N+]c1ccc(-c2noc(-c3ccc(OCC)c(OCC)c3)n2)c(C)c1.c1ccc(C2CCC(c3nc(-c4ccncc4)no3)CC2)cc1.

What is the InChIKey of 3-(3-bromo-2-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-isocyano-2-methylphenyl)-1,2,4-oxadiazole;5-(4-ethylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(3-methyl-5-phenylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(5-methyl-4-phenylthiophen-2-yl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-[3-(2-methylpropyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;5-(4-phenylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole?

The InChIKey is USFXORYILNBEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3.C20H15N3O.C19H19BrN2O3.C19H19N3O.C18H13N3OS.C17H17N3O.C15H19N3O/c1-5-24-17-10-7-14(12-18(17)25-6-2)20-22-19(23-26-20)16-9-8-15(21-4)11-13(16)3;1-14-11-17(15-5-3-2-4-6-15)13-18(12-14)20-22-19(23-24-20)16-7-9-21-10-8-16;1-4-23-16-10-9-13(11-17(16)24-5-2)19-21-18(22-25-19)14-7-6-8-15(20)12(14)3;1-2-4-14(5-3-1)15-6-8-17(9-7-15)19-21-18(22-23-19)16-10-12-20-13-11-16;1-12-15(13-5-3-2-4-6-13)11-16(23-12)18-20-17(21-22-18)14-7-9-19-10-8-14;1-12(2)10-13-4-3-5-15(11-13)17-19-16(20-21-17)14-6-8-18-9-7-14;1-2-11-3-5-13(6-4-11)15-17-14(18-19-15)12-7-9-16-10-8-12/h7-12H,5-6H2,1-3H3;2-13H,1H3;6-11H,4-5H2,1-3H3;1-5,10-13,15,17H,6-9H2;2-11H,1H3;3-9,11-12H,10H2,1-2H3;7-11,13H,2-6H2,1H3.

What are the key properties of 3-(3-bromo-2-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-isocyano-2-methylphenyl)-1,2,4-oxadiazole;5-(4-ethylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(3-methyl-5-phenylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(5-methyl-4-phenylthiophen-2-yl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-[3-(2-methylpropyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;5-(4-phenylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole?

3-(3-bromo-2-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-isocyano-2-methylphenyl)-1,2,4-oxadiazole;5-(4-ethylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(3-methyl-5-phenylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(5-methyl-4-phenylthiophen-2-yl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-[3-(2-methylpropyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;5-(4-phenylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 2227.48 g/mol, XLogP of 32.33, 28 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-2-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-isocyano-2-methylphenyl)-1,2,4-oxadiazole;5-(4-ethylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(3-methyl-5-phenylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(5-methyl-4-phenylthiophen-2-yl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-[3-(2-methylpropyl)phenyl]-3-pyridin-4-yl-1,2,4-oxadiazole;5-(4-phenylcyclohexyl)-3-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 161179386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).