ethyl 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetate

C14H13ClF3N3O3 — CID 58011801

IUPACethyl 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CC(F)(F)F)c1=O
InChIInChI=1S/C14H13ClF3N3O3/c1-2-24-11(22)7-21-13(23)20(8-14(16,17)18)12(19-21)9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyCWIWOOFHYBBPOJ-UHFFFAOYSA-N
MW363.72 g/mol
LogP2.49
Rot. Bonds5

About ethyl 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetate

ethyl 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetate (PubChem CID 58011801) has the molecular formula C14H13ClF3N3O3 and a molecular weight of 363.72 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetate
PubChem CID58011801
Molecular FormulaC14H13ClF3N3O3
Molecular Weight363.72 g/mol
Exact Mass363.06
IUPAC Nameethyl 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CC(F)(F)F)c1=O
InChIInChI=1S/C14H13ClF3N3O3/c1-2-24-11(22)7-21-13(23)20(8-14(16,17)18)12(19-21)9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyCWIWOOFHYBBPOJ-UHFFFAOYSA-N
XLogP2.49
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.72
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-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-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetate (CID 58011801) is ethyl 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetate is CCOC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CC(F)(F)F)c1=O.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetate?
The InChIKey is CWIWOOFHYBBPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O3/c1-2-24-11(22)7-21-13(23)20(8-14(16,17)18)12(19-21)9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetate?
ethyl 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetate has a molecular weight of 363.72 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 58011801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).