ethyl 2-(4-acetyltriazol-1-yl)acetate

C8H11N3O3 — CID 55262849

IUPACethyl 2-(4-acetyltriazol-1-yl)acetate
SMILESCCOC(=O)Cn1cc(C(C)=O)nn1
InChIInChI=1S/C8H11N3O3/c1-3-14-8(13)5-11-4-7(6(2)12)9-10-11/h4H,3,5H2,1-2H3
InChIKeyBZTIQLZCLBJUKO-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.04
Rot. Bonds4

About ethyl 2-(4-acetyltriazol-1-yl)acetate

ethyl 2-(4-acetyltriazol-1-yl)acetate (PubChem CID 55262849) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is ethyl 2-(4-acetyltriazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-acetyltriazol-1-yl)acetate
PubChem CID55262849
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Nameethyl 2-(4-acetyltriazol-1-yl)acetate
SMILESCCOC(=O)Cn1cc(C(C)=O)nn1
InChIInChI=1S/C8H11N3O3/c1-3-14-8(13)5-11-4-7(6(2)12)9-10-11/h4H,3,5H2,1-2H3
InChIKeyBZTIQLZCLBJUKO-UHFFFAOYSA-N
XLogP0.04
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-methyl-1H-1,2,3-triazol-4-yl)ethan-1-one
CID 10725346
1-(1-ethyl-1H-1,2,3-triazol-4-yl)ethan-1-one
CID 14914702
Ethanone, 1-[1-(1-methylethyl)-1H-1,2,3-triazol-4-yl]-
CID 14914703
Ethyl 2-(4-propyltriazol-1-yl)acetate
CID 71590833
1-(1-propyl-1H-1,2,3-triazol-4-yl)ethan-1-one
CID 89778081
methyl 1-(2-ethoxy-2-oxoethyl)-1H-1,2,3-triazole-4-carboxylate
CID 12160910
1-[1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]ethanone
CID 101775800
1-(1-(tert-Butyl)-1H-1,2,3-triazol-4-yl)ethanone
CID 13399239
2,2,2-Trifluoro-1-[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]ethanone
CID 55091955
2,2,2-Trifluoro-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]ethanone
CID 62579610
2,2,2-Trifluoro-1-[1-[2-(3-methylbutoxy)ethyl]triazol-4-yl]ethanone
CID 62579611
2,2,2-Trifluoro-1-[1-(2-propan-2-yloxyethyl)triazol-4-yl]ethanone
CID 62579797

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-acetyltriazol-1-yl)acetate?
The IUPAC name of ethyl 2-(4-acetyltriazol-1-yl)acetate (CID 55262849) is ethyl 2-(4-acetyltriazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-acetyltriazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-acetyltriazol-1-yl)acetate is CCOC(=O)Cn1cc(C(C)=O)nn1.
What is the InChIKey of ethyl 2-(4-acetyltriazol-1-yl)acetate?
The InChIKey is BZTIQLZCLBJUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-3-14-8(13)5-11-4-7(6(2)12)9-10-11/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(4-acetyltriazol-1-yl)acetate?
ethyl 2-(4-acetyltriazol-1-yl)acetate has a molecular weight of 197.19 g/mol, XLogP of 0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-acetyltriazol-1-yl)acetate is sourced from PubChem (CID 55262849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).