4-[5-[2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile

C26H15ClF3N7O4S — CID 123250889

About 4-[5-[2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile

4-[5-[2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile (PubChem CID 123250889) has the molecular formula C26H15ClF3N7O4S and a molecular weight of 613.97 g/mol. Its IUPAC name is 4-[5-[2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile
• PubChem CID: 123250889
• Molecular Formula: C26H15ClF3N7O4S
• Molecular Weight: 613.97 g/mol
• Exact Mass: 613.05
• IUPAC Name: 4-[5-[2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile
• SMILES: CS(=O)(=O)c1ccc(-c2nnc(C=Cc3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccc(OC(F)(F)F)cc2Cl)nc1
• InChI: InChI=1S/C26H15ClF3N7O4S/c1-42(38,39)18-7-8-20(32-14-18)24-35-33-22(37(24)21-9-6-17(12-19(21)27)41-26(28,29)30)10-11-23-34-36-25(40-23)16-4-2-15(13-31)3-5-16/h2-12,14H,1H3
• InChIKey: JKKCKHLYDNFVHI-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 149.68 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.97
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile?

The IUPAC name of 4-[5-[2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile (CID 123250889) is 4-[5-[2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile.

What is the SMILES notation for 4-[5-[2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile?

The canonical SMILES for 4-[5-[2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile is CS(=O)(=O)c1ccc(-c2nnc(C=Cc3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccc(OC(F)(F)F)cc2Cl)nc1.

What is the InChIKey of 4-[5-[2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile?

The InChIKey is JKKCKHLYDNFVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClF3N7O4S/c1-42(38,39)18-7-8-20(32-14-18)24-35-33-22(37(24)21-9-6-17(12-19(21)27)41-26(28,29)30)10-11-23-34-36-25(40-23)16-4-2-15(13-31)3-5-16/h2-12,14H,1H3.

What are the key properties of 4-[5-[2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile?

4-[5-[2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile has a molecular weight of 613.97 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[4-[2-chloro-4-(trifluoromethoxy)phenyl]-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile is sourced from PubChem (CID 123250889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).