3-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidine-1-carbonyl]benzonitrile

C19H19N7O2 — CID 91891818

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

3-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidine-1-carbonyl]benzonitrile (PubChem CID 91891818) has the molecular formula C19H19N7O2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 3-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidine-1-carbonyl]benzonitrile
• PubChem CID: 91891818
• Molecular Formula: C19H19N7O2
• Molecular Weight: 377.41 g/mol
• Exact Mass: 377.16
• IUPAC Name: 3-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidine-1-carbonyl]benzonitrile
• SMILES: CCc1noc(-c2cn(C3CCN(C(=O)c4cccc(C#N)c4)CC3)nn2)n1
• InChI: InChI=1S/C19H19N7O2/c1-2-17-21-18(28-23-17)16-12-26(24-22-16)15-6-8-25(9-7-15)19(27)14-5-3-4-13(10-14)11-20/h3-5,10,12,15H,2,6-9H2,1H3
• InChIKey: LQHRGLWEGWXHSF-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 113.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.41
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidine-1-carbonyl]benzonitrile (CID 91891818) is 3-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidine-1-carbonyl]benzonitrile.

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

The canonical SMILES for 3-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidine-1-carbonyl]benzonitrile is CCc1noc(-c2cn(C3CCN(C(=O)c4cccc(C#N)c4)CC3)nn2)n1.

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

The InChIKey is LQHRGLWEGWXHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2/c1-2-17-21-18(28-23-17)16-12-26(24-22-16)15-6-8-25(9-7-15)19(27)14-5-3-4-13(10-14)11-20/h3-5,10,12,15H,2,6-9H2,1H3.

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

3-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidine-1-carbonyl]benzonitrile has a molecular weight of 377.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 91891818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).