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

C14H15ClFN3O2 — CID 142314492

IUPACethyl 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(Cl)c(F)c2)nc1CC
InChIInChI=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
InChIKeyFXMUAJKBGLIIJX-UHFFFAOYSA-N
MW311.74 g/mol
LogP2.86
Rot. Bonds5

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 Nameethyl 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]acetate
PubChem CID142314492
Molecular FormulaC14H15ClFN3O2
Molecular Weight311.74 g/mol
Exact Mass311.08
IUPAC Nameethyl 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(Cl)c(F)c2)nc1CC
InChIInChI=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
InChIKeyFXMUAJKBGLIIJX-UHFFFAOYSA-N
XLogP2.86
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).