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

C19H23ClN6O4 — CID 139052719

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

2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one nitrate (PubChem CID 139052719) has the molecular formula C19H23ClN6O4 and a molecular weight of 434.88 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 nitrate.

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 nitrate
• PubChem CID: 139052719
• Molecular Formula: C19H23ClN6O4
• Molecular Weight: 434.88 g/mol
• Exact Mass: 434.15
• IUPAC Name: 2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one nitrate
• SMILES: O=[N+]([O-])[O-].O=c1n(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
• InChI: InChI=1S/C19H22ClN5O.NO3/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;2-1(3)4/h1-3,5-7,9,15H,4,8,10-14H2;/q;-1/p+1
• InChIKey: OXFASGVQBCHUOY-UHFFFAOYSA-O
• XLogP: 0.71
• TPSA: 113.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.88
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 nitrate?

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 nitrate (CID 139052719) is 2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one nitrate.

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 nitrate?

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 nitrate is O=[N+]([O-])[O-].O=c1n(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12.

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 nitrate?

The InChIKey is OXFASGVQBCHUOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22ClN5O.NO3/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;2-1(3)4/h1-3,5-7,9,15H,4,8,10-14H2;/q;-1/p+1.

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 nitrate?

2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one nitrate has a molecular weight of 434.88 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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 nitrate is sourced from PubChem (CID 139052719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).