4-[4-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]benzonitrile

C29H18N6O — CID 58692865

About 4-[4-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]benzonitrile

4-[4-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 58692865) has the molecular formula C29H18N6O and a molecular weight of 466.50 g/mol. Its IUPAC name is 4-[4-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]benzonitrile
• PubChem CID: 58692865
• Molecular Formula: C29H18N6O
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.15
• IUPAC Name: 4-[4-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccccc5)o4)cc3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C29H18N6O/c30-19-20-11-13-21(14-12-20)26-31-32-27(35(26)25-9-5-2-6-10-25)22-15-17-24(18-16-22)29-34-33-28(36-29)23-7-3-1-4-8-23/h1-18H
• InChIKey: YMZKNRICOMIALL-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 93.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[4-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]benzonitrile (CID 58692865) is 4-[4-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]benzonitrile.

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

The canonical SMILES for 4-[4-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]benzonitrile is N#Cc1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccccc5)o4)cc3)n2-c2ccccc2)cc1.

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

The InChIKey is YMZKNRICOMIALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N6O/c30-19-20-11-13-21(14-12-20)26-31-32-27(35(26)25-9-5-2-6-10-25)22-15-17-24(18-16-22)29-34-33-28(36-29)23-7-3-1-4-8-23/h1-18H.

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

4-[4-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 466.50 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 58692865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).