[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate

C24H24N4O5S — CID 55863507

About [4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate

[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 55863507) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is [4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

• Compound Name: [4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
• PubChem CID: 55863507
• Molecular Formula: C24H24N4O5S
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.15
• IUPAC Name: [4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
• SMILES: Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NCCCn3nc4ccccn4c3=O)cc2)c1
• InChI: InChI=1S/C24H24N4O5S/c1-17-7-8-18(2)21(16-17)34(31,32)33-20-11-9-19(10-12-20)23(29)25-13-5-15-28-24(30)27-14-4-3-6-22(27)26-28/h3-4,6-12,14,16H,5,13,15H2,1-2H3,(H,25,29)
• InChIKey: NHLIFBQOKQBCIY-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 111.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?

The IUPAC name of [4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate (CID 55863507) is [4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate.

What is the SMILES notation for [4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?

The canonical SMILES for [4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate is Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NCCCn3nc4ccccn4c3=O)cc2)c1.

What is the InChIKey of [4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?

The InChIKey is NHLIFBQOKQBCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-17-7-8-18(2)21(16-17)34(31,32)33-20-11-9-19(10-12-20)23(29)25-13-5-15-28-24(30)27-14-4-3-6-22(27)26-28/h3-4,6-12,14,16H,5,13,15H2,1-2H3,(H,25,29).

What are the key properties of [4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?

[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 480.55 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 55863507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).