ethyl 2-hydroxy-2-[2-(1,2,4-triazol-1-yl)phenyl]acetate

C12H13N3O3 — CID 117369882

IUPACethyl 2-hydroxy-2-[2-(1,2,4-triazol-1-yl)phenyl]acetate
SMILESCCOC(=O)C(O)c1ccccc1-n1cncn1
InChIInChI=1S/C12H13N3O3/c1-2-18-12(17)11(16)9-5-3-4-6-10(9)15-8-13-7-14-15/h3-8,11,16H,2H2,1H3
InChIKeyRRTOUFFPGIRJOS-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.86
Rot. Bonds4

About ethyl 2-hydroxy-2-[2-(1,2,4-triazol-1-yl)phenyl]acetate

ethyl 2-hydroxy-2-[2-(1,2,4-triazol-1-yl)phenyl]acetate (PubChem CID 117369882) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-[2-(1,2,4-triazol-1-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-[2-(1,2,4-triazol-1-yl)phenyl]acetate
PubChem CID117369882
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Nameethyl 2-hydroxy-2-[2-(1,2,4-triazol-1-yl)phenyl]acetate
SMILESCCOC(=O)C(O)c1ccccc1-n1cncn1
InChIInChI=1S/C12H13N3O3/c1-2-18-12(17)11(16)9-5-3-4-6-10(9)15-8-13-7-14-15/h3-8,11,16H,2H2,1H3
InChIKeyRRTOUFFPGIRJOS-UHFFFAOYSA-N
XLogP0.86
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-hydroxy-2-(2-pyrazol-1-ylphenyl)acetate
CID 117367533
(1S)-1-[2-(1,2,4-triazol-1-yl)phenyl]ethanol
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ethyl 2-[2-(fluoromethyl)phenyl]-2-hydroxyacetate
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ethyl 2-hydroxy-2-(2-pentan-3-ylphenyl)acetate
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ethyl 2-[2-(3,5-dimethyl-2-oxoimidazol-1-yl)phenyl]-2-hydroxyacetate
CID 117468952
ethyl 2-[2-(1,2-dihydroxyethyl)phenyl]-2-hydroxyacetate
CID 117352981
(2S)-2-amino-N-[2-(1,2,4-triazol-1-yl)phenyl]hexanamide
CID 103830798
ethyl 2-phenyl-2-(1,2,4-triazol-1-yl)acetate
CID 106676925
2-(aminomethyl)-3-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 65225295
ethyl 2-(2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 10198230
ethyl 2-hydroxy-2-(3-hydroxy-2-methylphenyl)acetate
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ethyl 2-(2-cyanophenyl)-2-hydroxyacetate
CID 75251664

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-[2-(1,2,4-triazol-1-yl)phenyl]acetate?
The IUPAC name of ethyl 2-hydroxy-2-[2-(1,2,4-triazol-1-yl)phenyl]acetate (CID 117369882) is ethyl 2-hydroxy-2-[2-(1,2,4-triazol-1-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-[2-(1,2,4-triazol-1-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-hydroxy-2-[2-(1,2,4-triazol-1-yl)phenyl]acetate is CCOC(=O)C(O)c1ccccc1-n1cncn1.
What is the InChIKey of ethyl 2-hydroxy-2-[2-(1,2,4-triazol-1-yl)phenyl]acetate?
The InChIKey is RRTOUFFPGIRJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-18-12(17)11(16)9-5-3-4-6-10(9)15-8-13-7-14-15/h3-8,11,16H,2H2,1H3.
What are the key properties of ethyl 2-hydroxy-2-[2-(1,2,4-triazol-1-yl)phenyl]acetate?
ethyl 2-hydroxy-2-[2-(1,2,4-triazol-1-yl)phenyl]acetate has a molecular weight of 247.25 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-[2-(1,2,4-triazol-1-yl)phenyl]acetate is sourced from PubChem (CID 117369882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).