5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid

C₁₉H₁₀F₃N₅O₅ — CID 11744212

About 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid

5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid (PubChem CID 11744212) has the molecular formula C₁₉H₁₀F₃N₅O₅ and a molecular weight of 445.31 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid
• PubChem CID: 11744212
• Molecular Formula: C₁₉H₁₀F₃N₅O₅
• Molecular Weight: 445.31 g/mol
• Exact Mass: 445.06
• IUPAC Name: 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid
• SMILES: O=C(O)c1nnn(-c2ccnc3ccc(OC(F)(F)F)cc23)c1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C19H10F3N5O5/c20-19(21,22)32-12-5-6-14-13(9-12)15(7-8-23-14)26-17(16(18(28)29)24-25-26)10-1-3-11(4-2-10)27(30)31/h1-9H,(H,28,29)
• InChIKey: XEDSSOQYJRGYMG-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.31
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid?

The IUPAC name of 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid (CID 11744212) is 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid.

What is the SMILES notation for 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid?

The canonical SMILES for 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid is O=C(O)c1nnn(-c2ccnc3ccc(OC(F)(F)F)cc23)c1-c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid?

The InChIKey is XEDSSOQYJRGYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F3N5O5/c20-19(21,22)32-12-5-6-14-13(9-12)15(7-8-23-14)26-17(16(18(28)29)24-25-26)10-1-3-11(4-2-10)27(30)31/h1-9H,(H,28,29).

What are the key properties of 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid?

5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid has a molecular weight of 445.31 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 11744212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11744212 — identifiers, structure, computed properties (public domain)

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