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

C14H13ClF3N3O2 — CID 155789574

IUPACethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1nc(-c2ccc(Cl)c(F)c2)nn1CC
InChIInChI=1S/C14H13ClF3N3O2/c1-3-21-12(14(17,18)13(22)23-4-2)19-11(20-21)8-5-6-9(15)10(16)7-8/h5-7H,3-4H2,1-2H3
InChIKeyZYUKUFCWXQGQSL-UHFFFAOYSA-N
MW347.72 g/mol
LogP3.41
Rot. Bonds5

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

ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetate (PubChem CID 155789574) has the molecular formula C14H13ClF3N3O2 and a molecular weight of 347.72 g/mol. Its IUPAC name is ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetate
PubChem CID155789574
Molecular FormulaC14H13ClF3N3O2
Molecular Weight347.72 g/mol
Exact Mass347.06
IUPAC Nameethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1nc(-c2ccc(Cl)c(F)c2)nn1CC
InChIInChI=1S/C14H13ClF3N3O2/c1-3-21-12(14(17,18)13(22)23-4-2)19-11(20-21)8-5-6-9(15)10(16)7-8/h5-7H,3-4H2,1-2H3
InChIKeyZYUKUFCWXQGQSL-UHFFFAOYSA-N
XLogP3.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetate 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-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetate (CID 155789574) is ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)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]-2,2-difluoroacetate?
The InChIKey is ZYUKUFCWXQGQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O2/c1-3-21-12(14(17,18)13(22)23-4-2)19-11(20-21)8-5-6-9(15)10(16)7-8/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetate?
ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetate has a molecular weight of 347.72 g/mol, XLogP of 3.41, 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]-2,2-difluoroacetate is sourced from PubChem (CID 155789574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).