ethyl 2-(3-chlorophenyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)acetate

C14H16ClN3O2 — CID 79474615

IUPACethyl 2-(3-chlorophenyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)C(c1cccc(Cl)c1)c1n[nH]c(CC)n1
InChIInChI=1S/C14H16ClN3O2/c1-3-11-16-13(18-17-11)12(14(19)20-4-2)9-6-5-7-10(15)8-9/h5-8,12H,3-4H2,1-2H3,(H,16,17,18)
InChIKeyNXORCCLGDWSAPN-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.72
Rot. Bonds5

About ethyl 2-(3-chlorophenyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)acetate

ethyl 2-(3-chlorophenyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)acetate (PubChem CID 79474615) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is ethyl 2-(3-chlorophenyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-chlorophenyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)acetate
PubChem CID79474615
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Nameethyl 2-(3-chlorophenyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)C(c1cccc(Cl)c1)c1n[nH]c(CC)n1
InChIInChI=1S/C14H16ClN3O2/c1-3-11-16-13(18-17-11)12(14(19)20-4-2)9-6-5-7-10(15)8-9/h5-8,12H,3-4H2,1-2H3,(H,16,17,18)
InChIKeyNXORCCLGDWSAPN-UHFFFAOYSA-N
XLogP2.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(3-chlorophenyl)-2-(5-ethyl-1H-1,2,4-triazol-3-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

Related Compounds

ethyl 2-(3-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate
CID 79474782
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate
CID 171246110
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
ethyl 2-(4-fluorophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 79474223
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171246111
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoate
CID 62979536
ethyl 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate
CID 104605807
3-(3-chlorophenyl)-5-ethyl-1H-1,2,4-triazole
CID 46398001
methyl 5-amino-1-[1-(3-chlorophenyl)ethyl]-2-ethylimidazole-4-carboxylate
CID 103545026

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chlorophenyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)acetate?
The IUPAC name of ethyl 2-(3-chlorophenyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)acetate (CID 79474615) is ethyl 2-(3-chlorophenyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(3-chlorophenyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(3-chlorophenyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)acetate is CCOC(=O)C(c1cccc(Cl)c1)c1n[nH]c(CC)n1.
What is the InChIKey of ethyl 2-(3-chlorophenyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)acetate?
The InChIKey is NXORCCLGDWSAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-3-11-16-13(18-17-11)12(14(19)20-4-2)9-6-5-7-10(15)8-9/h5-8,12H,3-4H2,1-2H3,(H,16,17,18).
What are the key properties of ethyl 2-(3-chlorophenyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)acetate?
ethyl 2-(3-chlorophenyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)acetate has a molecular weight of 293.75 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chlorophenyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)acetate is sourced from PubChem (CID 79474615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).