ethyl 2-(4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)acetate

C14H16ClN3O2 — CID 79471560

IUPACethyl 2-(4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)C(c1ccc(Cl)cc1)c1ncnn1CC
InChIInChI=1S/C14H16ClN3O2/c1-3-18-13(16-9-17-18)12(14(19)20-4-2)10-5-7-11(15)8-6-10/h5-9,12H,3-4H2,1-2H3
InChIKeyZDDDEBVHLQSLAG-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.65
Rot. Bonds5

About ethyl 2-(4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)acetate

ethyl 2-(4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)acetate (PubChem CID 79471560) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)acetate
PubChem CID79471560
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Nameethyl 2-(4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)C(c1ccc(Cl)cc1)c1ncnn1CC
InChIInChI=1S/C14H16ClN3O2/c1-3-18-13(16-9-17-18)12(14(19)20-4-2)10-5-7-11(15)8-6-10/h5-9,12H,3-4H2,1-2H3
InChIKeyZDDDEBVHLQSLAG-UHFFFAOYSA-N
XLogP2.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate
CID 79474863
ethyl 2-(2-ethyl-1,2,4-triazol-3-yl)pentanoate
CID 79471558
2-(4-chlorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-1-amine
CID 79441816
ethyl 2-(2-ethyl-1,2,4-triazol-3-yl)-4-methylpentanoate
CID 79472424
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
N-[2-(4-chlorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine
CID 79431064
ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate
CID 11276671
bromo-[1-(4-chlorophenyl)-2-ethoxy-2-oxoethyl]mercury
CID 71355765
ethyl 2-(2-methyl-1,2,4-triazol-3-yl)propanoate
CID 79472097

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)acetate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)acetate (CID 79471560) is ethyl 2-(4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)acetate is CCOC(=O)C(c1ccc(Cl)cc1)c1ncnn1CC.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)acetate?
The InChIKey is ZDDDEBVHLQSLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-3-18-13(16-9-17-18)12(14(19)20-4-2)10-5-7-11(15)8-6-10/h5-9,12H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)acetate?
ethyl 2-(4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)acetate has a molecular weight of 293.75 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)acetate is sourced from PubChem (CID 79471560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).