2-[3-[4-(3-chlorophenyl)-1-oxidopiperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C19H22ClN5O2 — CID 46783124

About 2-[3-[4-(3-chlorophenyl)-1-oxidopiperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[3-[4-(3-chlorophenyl)-1-oxidopiperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 46783124) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is 2-[3-[4-(3-chlorophenyl)-1-oxidopiperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[3-[4-(3-chlorophenyl)-1-oxidopiperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
• PubChem CID: 46783124
• Molecular Formula: C19H22ClN5O2
• Molecular Weight: 387.87 g/mol
• Exact Mass: 387.15
• IUPAC Name: 2-[3-[4-(3-chlorophenyl)-1-oxidopiperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
• SMILES: O=c1n(CCC[N+]2([O-])CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
• InChI: InChI=1S/C19H22ClN5O2/c20-16-5-3-6-17(15-16)22-10-13-25(27,14-11-22)12-4-9-24-19(26)23-8-2-1-7-18(23)21-24/h1-3,5-8,15H,4,9-14H2
• InChIKey: WPWLJYFNNKOAFU-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 65.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.87
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-chlorophenyl)-1-oxidopiperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The IUPAC name of 2-[3-[4-(3-chlorophenyl)-1-oxidopiperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 46783124) is 2-[3-[4-(3-chlorophenyl)-1-oxidopiperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

What is the SMILES notation for 2-[3-[4-(3-chlorophenyl)-1-oxidopiperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The canonical SMILES for 2-[3-[4-(3-chlorophenyl)-1-oxidopiperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCC[N+]2([O-])CCN(c3cccc(Cl)c3)CC2)nc2ccccn12.

What is the InChIKey of 2-[3-[4-(3-chlorophenyl)-1-oxidopiperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The InChIKey is WPWLJYFNNKOAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c20-16-5-3-6-17(15-16)22-10-13-25(27,14-11-22)12-4-9-24-19(26)23-8-2-1-7-18(23)21-24/h1-3,5-8,15H,4,9-14H2.

What are the key properties of 2-[3-[4-(3-chlorophenyl)-1-oxidopiperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?

2-[3-[4-(3-chlorophenyl)-1-oxidopiperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 387.87 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(3-chlorophenyl)-1-oxidopiperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 46783124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).