ethyl 4-(4-hydroxyphenoxy)-1H-triazole-5-carboxylate

C11H11N3O4 — CID 135604806

IUPACethyl 4-(4-hydroxyphenoxy)-1H-triazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nnc1Oc1ccc(O)cc1
InChIInChI=1S/C11H11N3O4/c1-2-17-11(16)9-10(13-14-12-9)18-8-5-3-7(15)4-6-8/h3-6,15H,2H2,1H3,(H,12,13,14)
InChIKeyUWLJLCDUBHDROK-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.48
Rot. Bonds4

About ethyl 4-(4-hydroxyphenoxy)-1H-triazole-5-carboxylate

ethyl 4-(4-hydroxyphenoxy)-1H-triazole-5-carboxylate (PubChem CID 135604806) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is ethyl 4-(4-hydroxyphenoxy)-1H-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-hydroxyphenoxy)-1H-triazole-5-carboxylate
PubChem CID135604806
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Nameethyl 4-(4-hydroxyphenoxy)-1H-triazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nnc1Oc1ccc(O)cc1
InChIInChI=1S/C11H11N3O4/c1-2-17-11(16)9-10(13-14-12-9)18-8-5-3-7(15)4-6-8/h3-6,15H,2H2,1H3,(H,12,13,14)
InChIKeyUWLJLCDUBHDROK-UHFFFAOYSA-N
XLogP1.48
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-hydroxyphenoxy)-1H-triazole-5-carboxylate?
The IUPAC name of ethyl 4-(4-hydroxyphenoxy)-1H-triazole-5-carboxylate (CID 135604806) is ethyl 4-(4-hydroxyphenoxy)-1H-triazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-hydroxyphenoxy)-1H-triazole-5-carboxylate?
The canonical SMILES for ethyl 4-(4-hydroxyphenoxy)-1H-triazole-5-carboxylate is CCOC(=O)c1[nH]nnc1Oc1ccc(O)cc1.
What is the InChIKey of ethyl 4-(4-hydroxyphenoxy)-1H-triazole-5-carboxylate?
The InChIKey is UWLJLCDUBHDROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-2-17-11(16)9-10(13-14-12-9)18-8-5-3-7(15)4-6-8/h3-6,15H,2H2,1H3,(H,12,13,14).
What are the key properties of ethyl 4-(4-hydroxyphenoxy)-1H-triazole-5-carboxylate?
ethyl 4-(4-hydroxyphenoxy)-1H-triazole-5-carboxylate has a molecular weight of 249.23 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-hydroxyphenoxy)-1H-triazole-5-carboxylate is sourced from PubChem (CID 135604806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).