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

C22H17N7O2 — CID 99757556

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

3-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 99757556) has the molecular formula C22H17N7O2 and a molecular weight of 411.43 g/mol. Its IUPAC name is 3-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidine-1-carbonyl]benzonitrile
• PubChem CID: 99757556
• Molecular Formula: C22H17N7O2
• Molecular Weight: 411.43 g/mol
• Exact Mass: 411.14
• IUPAC Name: 3-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidine-1-carbonyl]benzonitrile
• SMILES: N#Cc1cccc(C(=O)N2CC[C@H](n3cc(-c4nc(-c5ccccc5)no4)nn3)C2)c1
• InChI: InChI=1S/C22H17N7O2/c23-12-15-5-4-8-17(11-15)22(30)28-10-9-18(13-28)29-14-19(25-27-29)21-24-20(26-31-21)16-6-2-1-3-7-16/h1-8,11,14,18H,9-10,13H2/t18-/m0/s1
• InChIKey: OGZVUSBBUDPNHY-SFHVURJKSA-N
• XLogP: 2.95
• TPSA: 113.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.43
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidine-1-carbonyl]benzonitrile (CID 99757556) is 3-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidine-1-carbonyl]benzonitrile.

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

The canonical SMILES for 3-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CC[C@H](n3cc(-c4nc(-c5ccccc5)no4)nn3)C2)c1.

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

The InChIKey is OGZVUSBBUDPNHY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H17N7O2/c23-12-15-5-4-8-17(11-15)22(30)28-10-9-18(13-28)29-14-19(25-27-29)21-24-20(26-31-21)16-6-2-1-3-7-16/h1-8,11,14,18H,9-10,13H2/t18-/m0/s1.

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

3-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 411.43 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 99757556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).