4-(3-chlorophenyl)-N-[6-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)hexyl]piperazine-1-carboxamide

C23H29ClN6O2 — CID 163409061

About 4-(3-chlorophenyl)-N-[6-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)hexyl]piperazine-1-carboxamide

4-(3-chlorophenyl)-N-[6-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)hexyl]piperazine-1-carboxamide (PubChem CID 163409061) has the molecular formula C23H29ClN6O2 and a molecular weight of 456.98 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[6-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)hexyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(3-chlorophenyl)-N-[6-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)hexyl]piperazine-1-carboxamide
• PubChem CID: 163409061
• Molecular Formula: C23H29ClN6O2
• Molecular Weight: 456.98 g/mol
• Exact Mass: 456.20
• IUPAC Name: 4-(3-chlorophenyl)-N-[6-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)hexyl]piperazine-1-carboxamide
• SMILES: O=C(NCCCCCCn1nc2ccccn2c1=O)N1CCN(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C23H29ClN6O2/c24-19-8-7-9-20(18-19)27-14-16-28(17-15-27)22(31)25-11-4-1-2-5-13-30-23(32)29-12-6-3-10-21(29)26-30/h3,6-10,12,18H,1-2,4-5,11,13-17H2,(H,25,31)
• InChIKey: LQACCULQLKHGMI-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 74.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.98
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[6-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)hexyl]piperazine-1-carboxamide?

The IUPAC name of 4-(3-chlorophenyl)-N-[6-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)hexyl]piperazine-1-carboxamide (CID 163409061) is 4-(3-chlorophenyl)-N-[6-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)hexyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-(3-chlorophenyl)-N-[6-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)hexyl]piperazine-1-carboxamide?

The canonical SMILES for 4-(3-chlorophenyl)-N-[6-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)hexyl]piperazine-1-carboxamide is O=C(NCCCCCCn1nc2ccccn2c1=O)N1CCN(c2cccc(Cl)c2)CC1.

What is the InChIKey of 4-(3-chlorophenyl)-N-[6-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)hexyl]piperazine-1-carboxamide?

The InChIKey is LQACCULQLKHGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O2/c24-19-8-7-9-20(18-19)27-14-16-28(17-15-27)22(31)25-11-4-1-2-5-13-30-23(32)29-12-6-3-10-21(29)26-30/h3,6-10,12,18H,1-2,4-5,11,13-17H2,(H,25,31).

What are the key properties of 4-(3-chlorophenyl)-N-[6-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)hexyl]piperazine-1-carboxamide?

4-(3-chlorophenyl)-N-[6-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)hexyl]piperazine-1-carboxamide has a molecular weight of 456.98 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chlorophenyl)-N-[6-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)hexyl]piperazine-1-carboxamide is sourced from PubChem (CID 163409061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).