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

C14H16ClN3O2 — CID 79474782

IUPACethyl 2-(3-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)C(c1cccc(Cl)c1)c1nnc(C)n1C
InChIInChI=1S/C14H16ClN3O2/c1-4-20-14(19)12(10-6-5-7-11(15)8-10)13-17-16-9(2)18(13)3/h5-8,12H,4H2,1-3H3
InChIKeyOYWCMZANJMAHPN-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.47
Rot. Bonds4

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

ethyl 2-(3-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate (PubChem CID 79474782) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is ethyl 2-(3-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate
PubChem CID79474782
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Nameethyl 2-(3-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)C(c1cccc(Cl)c1)c1nnc(C)n1C
InChIInChI=1S/C14H16ClN3O2/c1-4-20-14(19)12(10-6-5-7-11(15)8-10)13-17-16-9(2)18(13)3/h5-8,12H,4H2,1-3H3
InChIKeyOYWCMZANJMAHPN-UHFFFAOYSA-N
XLogP2.47
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(3-chlorophenyl)-2-(4,5-dimethyl-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-(4-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate
CID 79474863
ethyl 2-(3-chlorophenyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)acetate
CID 79474615
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate
CID 171246110
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171246111
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-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate
CID 79471877
ethyl 2-[2-[1-(3-chlorophenyl)ethylamino]ethoxy]acetate
CID 103242496
propyl 2-(3-chlorophenyl)-2-fluoroacetate
CID 74325018

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate?
The IUPAC name of ethyl 2-(3-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate (CID 79474782) is ethyl 2-(3-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(3-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(3-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate is CCOC(=O)C(c1cccc(Cl)c1)c1nnc(C)n1C.
What is the InChIKey of ethyl 2-(3-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate?
The InChIKey is OYWCMZANJMAHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-4-20-14(19)12(10-6-5-7-11(15)8-10)13-17-16-9(2)18(13)3/h5-8,12H,4H2,1-3H3.
What are the key properties of ethyl 2-(3-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate?
ethyl 2-(3-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate has a molecular weight of 293.75 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate is sourced from PubChem (CID 79474782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).