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

C₁₄H₁₅ClFN₃O₂ — CID 142314492

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

Ethyl 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]acetate (PubChem CID 142314492) has the molecular formula C₁₄H₁₅ClFN₃O₂ and a molecular weight of 311.74 g/mol. Its IUPAC name is ethyl 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]acetate.

Molecular Properties

• Compound Name: Ethyl 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]acetate
• PubChem CID: 142314492
• Molecular Formula: C₁₄H₁₅ClFN₃O₂
• Molecular Weight: 311.74 g/mol
• Exact Mass: 311.08
• IUPAC Name: ethyl 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]acetate
• SMILES: CCOC(=O)Cn1nc(-c2ccc(Cl)c(F)c2)nc1CC
• InChI: InChI=1S/C14H15ClFN3O2/c1-3-12-17-14(9-5-6-10(15)11(16)7-9)18-19(12)8-13(20)21-4-2/h5-7H,3-4,8H2,1-2H3
• InChIKey: FXMUAJKBGLIIJX-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.74
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of Ethyl 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]acetate (CID 142314492) is ethyl 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]acetate.

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

The canonical SMILES for Ethyl 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]acetate is CCOC(=O)Cn1nc(-c2ccc(Cl)c(F)c2)nc1CC.

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

The InChIKey is FXMUAJKBGLIIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O2/c1-3-12-17-14(9-5-6-10(15)11(16)7-9)18-19(12)8-13(20)21-4-2/h5-7H,3-4,8H2,1-2H3.

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

Ethyl 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]acetate has a molecular weight of 311.74 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 142314492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142314492 — identifiers, structure, computed properties (public domain)

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