3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole

C100H100BrN11O15S — CID 162067092

About 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole

3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole (PubChem CID 162067092) has the molecular formula C100H100BrN11O15S and a molecular weight of 1807.93 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole
• PubChem CID: 162067092
• Molecular Formula: C100H100BrN11O15S
• Molecular Weight: 1807.93 g/mol
• Exact Mass: 1805.63
• IUPAC Name: 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole
• SMILES: CCOc1ccc(-c2nc(-c3ccc(Br)c(C)c3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccc(C)c(C)c3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccc(CO)cc3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc(CO)c3)no2)cc1OCC.Cc1sc(-c2nc(-c3ccc(C4=NCCC4)cc3)no2)cc1-c1ccccc1
• InChI: InChI=1S/C23H19N3OS.C20H22N2O3.C19H19BrN2O3.2C19H20N2O4/c1-15-19(16-6-3-2-4-7-16)14-21(28-15)23-25-22(26-27-23)18-11-9-17(10-12-18)20-8-5-13-24-20;1-5-23-17-10-9-16(12-18(17)24-6-2)20-21-19(22-25-20)15-8-7-13(3)14(4)11-15;1-4-23-16-9-7-14(11-17(16)24-5-2)19-21-18(22-25-19)13-6-8-15(20)12(3)10-13;1-3-23-16-10-9-15(11-17(16)24-4-2)19-20-18(21-25-19)14-7-5-13(12-22)6-8-14;1-3-23-16-9-8-15(11-17(16)24-4-2)19-20-18(21-25-19)14-7-5-6-13(10-14)12-22/h2-4,6-7,9-12,14H,5,8,13H2,1H3;7-12H,5-6H2,1-4H3;6-11H,4-5H2,1-3H3;2*5-11,22H,3-4,12H2,1-2H3
• InChIKey: ZAPDXASPFCPPAV-UHFFFAOYSA-N
• XLogP: 23.50
• TPSA: 321.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1807.93
LogP ≤ 5	23.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole?

The IUPAC name of 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole (CID 162067092) is 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole.

What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole?

The canonical SMILES for 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole is CCOc1ccc(-c2nc(-c3ccc(Br)c(C)c3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccc(C)c(C)c3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccc(CO)cc3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc(CO)c3)no2)cc1OCC.Cc1sc(-c2nc(-c3ccc(C4=NCCC4)cc3)no2)cc1-c1ccccc1.

What is the InChIKey of 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole?

The InChIKey is ZAPDXASPFCPPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3OS.C20H22N2O3.C19H19BrN2O3.2C19H20N2O4/c1-15-19(16-6-3-2-4-7-16)14-21(28-15)23-25-22(26-27-23)18-11-9-17(10-12-18)20-8-5-13-24-20;1-5-23-17-10-9-16(12-18(17)24-6-2)20-21-19(22-25-20)15-8-7-13(3)14(4)11-15;1-4-23-16-9-7-14(11-17(16)24-5-2)19-21-18(22-25-19)13-6-8-15(20)12(3)10-13;1-3-23-16-10-9-15(11-17(16)24-4-2)19-20-18(21-25-19)14-7-5-13(12-22)6-8-14;1-3-23-16-9-8-15(11-17(16)24-4-2)19-20-18(21-25-19)14-7-5-6-13(10-14)12-22/h2-4,6-7,9-12,14H,5,8,13H2,1H3;7-12H,5-6H2,1-4H3;6-11H,4-5H2,1-3H3;2*5-11,22H,3-4,12H2,1-2H3.

What are the key properties of 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole?

3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole has a molecular weight of 1807.93 g/mol, XLogP of 23.50, 30 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromo-3-methylphenyl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(3,4-dimethylphenyl)-1,2,4-oxadiazole;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;3-[4-(3,4-dihydro-2H-pyrrol-5-yl)phenyl]-5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 162067092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).