Ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate

C₁₇H₁₄FN₃O₃ — CID 169401950

About Ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate

Ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169401950) has the molecular formula C₁₇H₁₄FN₃O₃ and a molecular weight of 327.32 g/mol. Its IUPAC name is ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

• Compound Name: Ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate
• PubChem CID: 169401950
• Molecular Formula: C₁₇H₁₄FN₃O₃
• Molecular Weight: 327.32 g/mol
• Exact Mass: 327.10
• IUPAC Name: ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate
• SMILES: CCOC(=O)c1n[nH]nc1-c1ccc(F)cc1Oc1ccccc1
• InChI: InChI=1S/C17H14FN3O3/c1-2-23-17(22)16-15(19-21-20-16)13-9-8-11(18)10-14(13)24-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,19,20,21)
• InChIKey: KNPSHZCADCGTGR-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.32
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate?

The IUPAC name of Ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate (CID 169401950) is ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate.

What is the SMILES notation for Ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate?

The canonical SMILES for Ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(F)cc1Oc1ccccc1.

What is the InChIKey of Ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate?

The InChIKey is KNPSHZCADCGTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3/c1-2-23-17(22)16-15(19-21-20-16)13-9-8-11(18)10-14(13)24-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,19,20,21).

What are the key properties of Ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate?

Ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 327.32 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169401950 — identifiers, structure, computed properties (public domain)

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