3-[1-(3-nitro-2-pyridinyl)piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

C16H20N6O2 — CID 133280198

About 3-[1-(3-nitro-2-pyridinyl)piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

3-[1-(3-nitro-2-pyridinyl)piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 133280198) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 3-[1-(3-nitro-2-pyridinyl)piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

• Compound Name: 3-[1-(3-nitro-2-pyridinyl)piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
• PubChem CID: 133280198
• Molecular Formula: C16H20N6O2
• Molecular Weight: 328.38 g/mol
• Exact Mass: 328.16
• IUPAC Name: 3-[1-(3-nitro-2-pyridinyl)piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
• SMILES: O=[N+]([O-])c1cccnc1N1CCCCC1c1nnc2n1CCCC2
• InChI: InChI=1S/C16H20N6O2/c23-22(24)13-7-5-9-17-15(13)20-10-3-1-6-12(20)16-19-18-14-8-2-4-11-21(14)16/h5,7,9,12H,1-4,6,8,10-11H2
• InChIKey: KDPQTUGESMLMCM-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 89.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.38
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 3-[1-(3-nitro-2-pyridinyl)piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?

The IUPAC name of 3-[1-(3-nitro-2-pyridinyl)piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (CID 133280198) is 3-[1-(3-nitro-2-pyridinyl)piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.

What is the SMILES notation for 3-[1-(3-nitro-2-pyridinyl)piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?

The canonical SMILES for 3-[1-(3-nitro-2-pyridinyl)piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is O=[N+]([O-])c1cccnc1N1CCCCC1c1nnc2n1CCCC2.

What is the InChIKey of 3-[1-(3-nitro-2-pyridinyl)piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?

The InChIKey is KDPQTUGESMLMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c23-22(24)13-7-5-9-17-15(13)20-10-3-1-6-12(20)16-19-18-14-8-2-4-11-21(14)16/h5,7,9,12H,1-4,6,8,10-11H2.

What are the key properties of 3-[1-(3-nitro-2-pyridinyl)piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?

3-[1-(3-nitro-2-pyridinyl)piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 328.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-nitro-2-pyridinyl)piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 133280198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).