Ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate

C₁₅H₁₇ClFN₃O₂ — CID 151302449

About Ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate

Ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate (PubChem CID 151302449) has the molecular formula C₁₅H₁₇ClFN₃O₂ and a molecular weight of 325.77 g/mol. Its IUPAC name is ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate.

Molecular Properties

• Compound Name: Ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate
• PubChem CID: 151302449
• Molecular Formula: C₁₅H₁₇ClFN₃O₂
• Molecular Weight: 325.77 g/mol
• Exact Mass: 325.10
• IUPAC Name: ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate
• SMILES: CCOC(=O)C(C)c1nc(-c2ccc(Cl)c(F)c2)nn1CC
• InChI: InChI=1S/C15H17ClFN3O2/c1-4-20-14(9(3)15(21)22-5-2)18-13(19-20)10-6-7-11(16)12(17)8-10/h6-9H,4-5H2,1-3H3
• InChIKey: OCSAOSUMWHTJTA-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.77
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate?

The IUPAC name of Ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate (CID 151302449) is ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate.

What is the SMILES notation for Ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate?

The canonical SMILES for Ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate is CCOC(=O)C(C)c1nc(-c2ccc(Cl)c(F)c2)nn1CC.

What is the InChIKey of Ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate?

The InChIKey is OCSAOSUMWHTJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O2/c1-4-20-14(9(3)15(21)22-5-2)18-13(19-20)10-6-7-11(16)12(17)8-10/h6-9H,4-5H2,1-3H3.

What are the key properties of Ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate?

Ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate has a molecular weight of 325.77 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate is sourced from PubChem (CID 151302449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151302449 — identifiers, structure, computed properties (public domain)

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