ethyl 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetate

C12H13N3O3 — CID 1486530

IUPACethyl 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetate
SMILESCCOC(=O)COc1ncn(-c2ccccc2)n1
InChIInChI=1S/C12H13N3O3/c1-2-17-11(16)8-18-12-13-9-15(14-12)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyWMYNJPNVAKFTFP-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.21
Rot. Bonds5

About ethyl 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetate

ethyl 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetate (PubChem CID 1486530) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetate
PubChem CID1486530
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Nameethyl 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetate
SMILESCCOC(=O)COc1ncn(-c2ccccc2)n1
InChIInChI=1S/C12H13N3O3/c1-2-17-11(16)8-18-12-13-9-15(14-12)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyWMYNJPNVAKFTFP-UHFFFAOYSA-N
XLogP1.21
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetate?
The IUPAC name of ethyl 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetate (CID 1486530) is ethyl 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetate is CCOC(=O)COc1ncn(-c2ccccc2)n1.
What is the InChIKey of ethyl 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetate?
The InChIKey is WMYNJPNVAKFTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-17-11(16)8-18-12-13-9-15(14-12)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetate?
ethyl 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetate has a molecular weight of 247.25 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetate is sourced from PubChem (CID 1486530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).