4-[4-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenoxy]benzamide

C23H25N5O4 — CID 56548941

About 4-[4-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenoxy]benzamide

4-[4-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenoxy]benzamide (PubChem CID 56548941) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-[4-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenoxy]benzamide.

Molecular Properties

• Compound Name: 4-[4-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenoxy]benzamide
• PubChem CID: 56548941
• Molecular Formula: C23H25N5O4
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.19
• IUPAC Name: 4-[4-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenoxy]benzamide
• SMILES: NC(=O)c1ccc(Oc2ccc(C(=O)NCCCn3nc4n(c3=O)CCCC4)cc2)cc1
• InChI: InChI=1S/C23H25N5O4/c24-21(29)16-5-9-18(10-6-16)32-19-11-7-17(8-12-19)22(30)25-13-3-15-28-23(31)27-14-2-1-4-20(27)26-28/h5-12H,1-4,13-15H2,(H2,24,29)(H,25,30)
• InChIKey: QEFBOODEZKLKAS-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 121.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenoxy]benzamide?

The IUPAC name of 4-[4-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenoxy]benzamide (CID 56548941) is 4-[4-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenoxy]benzamide.

What is the SMILES notation for 4-[4-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenoxy]benzamide?

The canonical SMILES for 4-[4-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenoxy]benzamide is NC(=O)c1ccc(Oc2ccc(C(=O)NCCCn3nc4n(c3=O)CCCC4)cc2)cc1.

What is the InChIKey of 4-[4-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenoxy]benzamide?

The InChIKey is QEFBOODEZKLKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c24-21(29)16-5-9-18(10-6-16)32-19-11-7-17(8-12-19)22(30)25-13-3-15-28-23(31)27-14-2-1-4-20(27)26-28/h5-12H,1-4,13-15H2,(H2,24,29)(H,25,30).

What are the key properties of 4-[4-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenoxy]benzamide?

4-[4-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenoxy]benzamide has a molecular weight of 435.48 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenoxy]benzamide is sourced from PubChem (CID 56548941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).