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

C19H23ClIN5O — CID 139051943

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

2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one iodide (PubChem CID 139051943) has the molecular formula C19H23ClIN5O and a molecular weight of 499.78 g/mol. Its IUPAC name is 2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one iodide.

Molecular Properties

• Compound Name: 2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one iodide
• PubChem CID: 139051943
• Molecular Formula: C19H23ClIN5O
• Molecular Weight: 499.78 g/mol
• Exact Mass: 499.06
• IUPAC Name: 2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one iodide
• SMILES: O=c1n(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12.[I-]
• InChI: InChI=1S/C19H22ClN5O.HI/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;/h1-3,5-7,9,15H,4,8,10-14H2;1H
• InChIKey: HJIMEWUYEIYLFH-UHFFFAOYSA-N
• XLogP: -2.05
• TPSA: 46.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.78
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one iodide (CID 139051943) is 2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one iodide.

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

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

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

The InChIKey is HJIMEWUYEIYLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O.HI/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;/h1-3,5-7,9,15H,4,8,10-14H2;1H.

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

2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one iodide has a molecular weight of 499.78 g/mol, XLogP of -2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one iodide is sourced from PubChem (CID 139051943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).