ethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate

C12H13N3O3 — CID 70847799

IUPACethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cccc(O)c2)nn1
InChIInChI=1S/C12H13N3O3/c1-2-18-12(17)8-15-7-11(13-14-15)9-4-3-5-10(16)6-9/h3-7,16H,2,8H2,1H3
InChIKeyWJRVWFBFVSAYOZ-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.21
Rot. Bonds4

About ethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate

ethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate (PubChem CID 70847799) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate
PubChem CID70847799
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Nameethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cccc(O)c2)nn1
InChIInChI=1S/C12H13N3O3/c1-2-18-12(17)8-15-7-11(13-14-15)9-4-3-5-10(16)6-9/h3-7,16H,2,8H2,1H3
InChIKeyWJRVWFBFVSAYOZ-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate (CID 70847799) is ethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2cccc(O)c2)nn1.
What is the InChIKey of ethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate?
The InChIKey is WJRVWFBFVSAYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-18-12(17)8-15-7-11(13-14-15)9-4-3-5-10(16)6-9/h3-7,16H,2,8H2,1H3.
What are the key properties of ethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate?
ethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate has a molecular weight of 247.25 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate is sourced from PubChem (CID 70847799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).