2-[3-[4-[3,5-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole

C126H81F6N17O2S — CID 158907544

About 2-[3-[4-[3,5-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole

2-[3-[4-[3,5-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole (PubChem CID 158907544) has the molecular formula C126H81F6N17O2S and a molecular weight of 2011.21 g/mol. Its IUPAC name is 2-[3-[4-[3,5-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[3-[4-[3,5-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole
• PubChem CID: 158907544
• Molecular Formula: C126H81F6N17O2S
• Molecular Weight: 2011.21 g/mol
• Exact Mass: 2009.64
• IUPAC Name: 2-[3-[4-[3,5-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole
• SMILES: Cc1cc(-c2nnc(-c3cc(C)cc(C(F)(F)F)c3)n2-c2ccc(-c3cc(-c4nc5ccccc5s4)cc(-c4cccc5ccccc45)c3)cc2)cc(C(F)(F)F)c1.c1ccc(-n2c(-c3cc(-c4cccnc4)cc(-c4cc(-c5cccnc5)cc(-c5nnc(-c6cccnc6)o5)c4)c3)nc3ccccc32)cc1.c1ccc(-n2c(-c3cc(-c4cccnc4)cc(-c4cccc(-c5nnc(-c6cccnc6)o5)c4)c3)nc3ccccc32)cc1
• InChI: InChI=1S/C47H30F6N4S.C42H27N7O.C37H24N6O/c1-27-18-33(25-36(20-27)46(48,49)50)43-55-56-44(34-19-28(2)21-37(26-34)47(51,52)53)57(43)38-16-14-29(15-17-38)31-22-32(40-11-7-9-30-8-3-4-10-39(30)40)24-35(23-31)45-54-41-12-5-6-13-42(41)58-45;1-2-12-37(13-3-1)49-39-15-5-4-14-38(39)46-40(49)35-21-31(28-9-6-16-43-25-28)19-33(22-35)34-20-32(29-10-7-17-44-26-29)23-36(24-34)42-48-47-41(50-42)30-11-8-18-45-27-30;1-2-13-32(14-3-1)43-34-16-5-4-15-33(34)40-35(43)31-21-29(20-30(22-31)27-11-7-17-38-23-27)25-9-6-10-26(19-25)36-41-42-37(44-36)28-12-8-18-39-24-28/h3-26H,1-2H3;1-27H;1-24H
• InChIKey: JGFSHPJQASNXAF-UHFFFAOYSA-N
• XLogP: 32.15
• TPSA: 221.53 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2011.21
LogP ≤ 5	32.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3,5-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole?

The IUPAC name of 2-[3-[4-[3,5-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole (CID 158907544) is 2-[3-[4-[3,5-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole.

What is the SMILES notation for 2-[3-[4-[3,5-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole?

The canonical SMILES for 2-[3-[4-[3,5-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole is Cc1cc(-c2nnc(-c3cc(C)cc(C(F)(F)F)c3)n2-c2ccc(-c3cc(-c4nc5ccccc5s4)cc(-c4cccc5ccccc45)c3)cc2)cc(C(F)(F)F)c1.c1ccc(-n2c(-c3cc(-c4cccnc4)cc(-c4cc(-c5cccnc5)cc(-c5nnc(-c6cccnc6)o5)c4)c3)nc3ccccc32)cc1.c1ccc(-n2c(-c3cc(-c4cccnc4)cc(-c4cccc(-c5nnc(-c6cccnc6)o5)c4)c3)nc3ccccc32)cc1.

What is the InChIKey of 2-[3-[4-[3,5-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole?

The InChIKey is JGFSHPJQASNXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30F6N4S.C42H27N7O.C37H24N6O/c1-27-18-33(25-36(20-27)46(48,49)50)43-55-56-44(34-19-28(2)21-37(26-34)47(51,52)53)57(43)38-16-14-29(15-17-38)31-22-32(40-11-7-9-30-8-3-4-10-39(30)40)24-35(23-31)45-54-41-12-5-6-13-42(41)58-45;1-2-12-37(13-3-1)49-39-15-5-4-14-38(39)46-40(49)35-21-31(28-9-6-16-43-25-28)19-33(22-35)34-20-32(29-10-7-17-44-26-29)23-36(24-34)42-48-47-41(50-42)30-11-8-18-45-27-30;1-2-13-32(14-3-1)43-34-16-5-4-15-33(34)40-35(43)31-21-29(20-30(22-31)27-11-7-17-38-23-27)25-9-6-10-26(19-25)36-41-42-37(44-36)28-12-8-18-39-24-28/h3-26H,1-2H3;1-27H;1-24H.

What are the key properties of 2-[3-[4-[3,5-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole?

2-[3-[4-[3,5-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole has a molecular weight of 2011.21 g/mol, XLogP of 32.15, 19 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[3,5-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole is sourced from PubChem (CID 158907544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).