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

C25H16ClN7O3S — CID 67960135

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

4-[5-[2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile (PubChem CID 67960135) has the molecular formula C25H16ClN7O3S and a molecular weight of 529.97 g/mol. Its IUPAC name is 4-[5-[2-[4-(2-chlorophenyl)-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-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile
• PubChem CID: 67960135
• Molecular Formula: C25H16ClN7O3S
• Molecular Weight: 529.97 g/mol
• Exact Mass: 529.07
• IUPAC Name: 4-[5-[2-[4-(2-chlorophenyl)-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-c2ccccc2Cl)nc1
• InChI: InChI=1S/C25H16ClN7O3S/c1-37(34,35)18-10-11-20(28-15-18)24-31-29-22(33(24)21-5-3-2-4-19(21)26)12-13-23-30-32-25(36-23)17-8-6-16(14-27)7-9-17/h2-13,15H,1H3
• InChIKey: HIWVLHPKZNBSBE-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 140.45 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.97
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[4-(2-chlorophenyl)-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-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile (CID 67960135) is 4-[5-[2-[4-(2-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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-c2ccccc2Cl)nc1.

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

The InChIKey is HIWVLHPKZNBSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN7O3S/c1-37(34,35)18-10-11-20(28-15-18)24-31-29-22(33(24)21-5-3-2-4-19(21)26)12-13-23-30-32-25(36-23)17-8-6-16(14-27)7-9-17/h2-13,15H,1H3.

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

4-[5-[2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile has a molecular weight of 529.97 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[4-(2-chlorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzonitrile is sourced from PubChem (CID 67960135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).