2-chloro-6-(1-methyltriazol-4-yl)pyridine-4-carboxylic acid

C₉H₇ClN₄O₂ — CID 165460315

About 2-chloro-6-(1-methyltriazol-4-yl)pyridine-4-carboxylic acid

2-chloro-6-(1-methyltriazol-4-yl)pyridine-4-carboxylic acid (PubChem CID 165460315) has the molecular formula C₉H₇ClN₄O₂ and a molecular weight of 238.63 g/mol. Its IUPAC name is 2-chloro-6-(1-methyltriazol-4-yl)pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-chloro-6-(1-methyltriazol-4-yl)pyridine-4-carboxylic acid
• PubChem CID: 165460315
• Molecular Formula: C₉H₇ClN₄O₂
• Molecular Weight: 238.63 g/mol
• Exact Mass: 238.03
• IUPAC Name: 2-chloro-6-(1-methyltriazol-4-yl)pyridine-4-carboxylic acid
• SMILES: Cn1cc(-c2cc(C(=O)O)cc(Cl)n2)nn1
• InChI: InChI=1S/C9H7ClN4O2/c1-14-4-7(12-13-14)6-2-5(9(15)16)3-8(10)11-6/h2-4H,1H3,(H,15,16)
• InChIKey: YLTCHMWEYZXMMI-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	238.63
LogP ≤ 5	1.23
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 2-chloro-6-(1-methyltriazol-4-yl)pyridine-4-carboxylic acid?

The IUPAC name of 2-chloro-6-(1-methyltriazol-4-yl)pyridine-4-carboxylic acid (CID 165460315) is 2-chloro-6-(1-methyltriazol-4-yl)pyridine-4-carboxylic acid.

What is the SMILES notation for 2-chloro-6-(1-methyltriazol-4-yl)pyridine-4-carboxylic acid?

The canonical SMILES for 2-chloro-6-(1-methyltriazol-4-yl)pyridine-4-carboxylic acid is Cn1cc(-c2cc(C(=O)O)cc(Cl)n2)nn1.

What is the InChIKey of 2-chloro-6-(1-methyltriazol-4-yl)pyridine-4-carboxylic acid?

The InChIKey is YLTCHMWEYZXMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O2/c1-14-4-7(12-13-14)6-2-5(9(15)16)3-8(10)11-6/h2-4H,1H3,(H,15,16).

What are the key properties of 2-chloro-6-(1-methyltriazol-4-yl)pyridine-4-carboxylic acid?

2-chloro-6-(1-methyltriazol-4-yl)pyridine-4-carboxylic acid has a molecular weight of 238.63 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-(1-methyltriazol-4-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 165460315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165460315 — identifiers, structure, computed properties (public domain)

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