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

C14H16ClN3O2 — CID 79474863

IUPACethyl 2-(4-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)C(c1ccc(Cl)cc1)c1nnc(C)n1C
InChIInChI=1S/C14H16ClN3O2/c1-4-20-14(19)12(10-5-7-11(15)8-6-10)13-17-16-9(2)18(13)3/h5-8,12H,4H2,1-3H3
InChIKeyAHSHWBFNDWTPAO-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.47
Rot. Bonds4

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

ethyl 2-(4-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate (PubChem CID 79474863) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate
PubChem CID79474863
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Nameethyl 2-(4-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)C(c1ccc(Cl)cc1)c1nnc(C)n1C
InChIInChI=1S/C14H16ClN3O2/c1-4-20-14(19)12(10-5-7-11(15)8-6-10)13-17-16-9(2)18(13)3/h5-8,12H,4H2,1-3H3
InChIKeyAHSHWBFNDWTPAO-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

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Related Compounds

ethyl 2-(3-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate
CID 79474782
ethyl 2-(4-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)acetate
CID 79471560
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)acetate
CID 79472205
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
ethyl 2-(4-fluorophenyl)-2-(4-propyl-1,2,4-triazol-3-yl)acetate
CID 79482482
ethyl 2-azido-2-(4-chlorophenyl)acetate
CID 135075502
ethyl 2-phenyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetate
CID 79472734
ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate
CID 11276671
ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate
CID 70584243

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate (CID 79474863) is ethyl 2-(4-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate is CCOC(=O)C(c1ccc(Cl)cc1)c1nnc(C)n1C.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate?
The InChIKey is AHSHWBFNDWTPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-4-20-14(19)12(10-5-7-11(15)8-6-10)13-17-16-9(2)18(13)3/h5-8,12H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate?
ethyl 2-(4-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-(4-chlorophenyl)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetate is sourced from PubChem (CID 79474863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).