Sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate

C₉H₅FN₃NaO₃ — CID 156635096

About Sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate

Sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate (PubChem CID 156635096) has the molecular formula C₉H₅FN₃NaO₃ and a molecular weight of 245.15 g/mol. Its IUPAC name is sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate.

Molecular Properties

• Compound Name: Sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate
• PubChem CID: 156635096
• Molecular Formula: C₉H₅FN₃NaO₃
• Molecular Weight: 245.15 g/mol
• Exact Mass: 245.02
• IUPAC Name: sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate
• SMILES: O=C([O-])c1[nH]nnc1Oc1ccc(F)cc1.[Na+]
• InChI: InChI=1S/C9H6FN3O3.Na/c10-5-1-3-6(4-2-5)16-8-7(9(14)15)11-13-12-8;/h1-4H,(H,14,15)(H,11,12,13);/q;+1/p-1
• InChIKey: NETIVOICZOKVIL-UHFFFAOYSA-M
• XLogP: -2.90
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	245.15
LogP ≤ 5	-2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate?

The IUPAC name of Sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate (CID 156635096) is sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate.

What is the SMILES notation for Sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate?

The canonical SMILES for Sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate is O=C([O-])c1[nH]nnc1Oc1ccc(F)cc1.[Na+].

What is the InChIKey of Sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate?

The InChIKey is NETIVOICZOKVIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6FN3O3.Na/c10-5-1-3-6(4-2-5)16-8-7(9(14)15)11-13-12-8;/h1-4H,(H,14,15)(H,11,12,13);/q;+1/p-1.

What are the key properties of Sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate?

Sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate has a molecular weight of 245.15 g/mol, XLogP of -2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate is sourced from PubChem (CID 156635096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156635096 — identifiers, structure, computed properties (public domain)

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