6-chloro-3-(triazol-2-yl)pyridine-2-carboxylic acid

C₈H₅ClN₄O₂ — CID 171772651

About 6-chloro-3-(triazol-2-yl)pyridine-2-carboxylic acid

6-chloro-3-(triazol-2-yl)pyridine-2-carboxylic acid (PubChem CID 171772651) has the molecular formula C₈H₅ClN₄O₂ and a molecular weight of 224.61 g/mol. Its IUPAC name is 6-chloro-3-(triazol-2-yl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-(triazol-2-yl)pyridine-2-carboxylic acid
• PubChem CID: 171772651
• Molecular Formula: C₈H₅ClN₄O₂
• Molecular Weight: 224.61 g/mol
• Exact Mass: 224.01
• IUPAC Name: 6-chloro-3-(triazol-2-yl)pyridine-2-carboxylic acid
• SMILES: O=C(O)c1nc(Cl)ccc1-n1nccn1
• InChI: InChI=1S/C8H5ClN4O2/c9-6-2-1-5(7(12-6)8(14)15)13-10-3-4-11-13/h1-4H,(H,14,15)
• InChIKey: QUBBQUWCLCPAOO-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	224.61
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(triazol-2-yl)pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-(triazol-2-yl)pyridine-2-carboxylic acid (CID 171772651) is 6-chloro-3-(triazol-2-yl)pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-(triazol-2-yl)pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-(triazol-2-yl)pyridine-2-carboxylic acid is O=C(O)c1nc(Cl)ccc1-n1nccn1.

What is the InChIKey of 6-chloro-3-(triazol-2-yl)pyridine-2-carboxylic acid?

The InChIKey is QUBBQUWCLCPAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4O2/c9-6-2-1-5(7(12-6)8(14)15)13-10-3-4-11-13/h1-4H,(H,14,15).

What are the key properties of 6-chloro-3-(triazol-2-yl)pyridine-2-carboxylic acid?

6-chloro-3-(triazol-2-yl)pyridine-2-carboxylic acid has a molecular weight of 224.61 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-(triazol-2-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 171772651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171772651 — identifiers, structure, computed properties (public domain)

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