2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid

C₁₆H₁₄N₄O₂ — CID 122191459

About 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid

2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 122191459) has the molecular formula C₁₆H₁₄N₄O₂ and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid
• PubChem CID: 122191459
• Molecular Formula: C₁₆H₁₄N₄O₂
• Molecular Weight: 294.31 g/mol
• Exact Mass: 294.11
• IUPAC Name: 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid
• SMILES: O=C(O)c1ccnc(-c2cn(CCc3ccccc3)nn2)c1
• InChI: InChI=1S/C16H14N4O2/c21-16(22)13-6-8-17-14(10-13)15-11-20(19-18-15)9-7-12-4-2-1-3-5-12/h1-6,8,10-11H,7,9H2,(H,21,22)
• InChIKey: WJDRQPCTXDWIML-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	294.31
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid?

The IUPAC name of 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid (CID 122191459) is 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cn(CCc3ccccc3)nn2)c1.

What is the InChIKey of 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid?

The InChIKey is WJDRQPCTXDWIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c21-16(22)13-6-8-17-14(10-13)15-11-20(19-18-15)9-7-12-4-2-1-3-5-12/h1-6,8,10-11H,7,9H2,(H,21,22).

What are the key properties of 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid?

2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-phenylethyl)triazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 122191459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122191459 — identifiers, structure, computed properties (public domain)

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