ethyl 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoate

C15H19N3O3 — CID 13399707

IUPACethyl 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(-c2cnn(CC)n2)cc1
InChIInChI=1S/C15H19N3O3/c1-4-18-16-10-14(17-18)12-6-8-13(9-7-12)21-11(3)15(19)20-5-2/h6-11H,4-5H2,1-3H3
InChIKeyPTJGDGVYKNLXPW-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.30
Rot. Bonds6

About ethyl 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoate

ethyl 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoate (PubChem CID 13399707) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoate
PubChem CID13399707
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Nameethyl 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(-c2cnn(CC)n2)cc1
InChIInChI=1S/C15H19N3O3/c1-4-18-16-10-14(17-18)12-6-8-13(9-7-12)21-11(3)15(19)20-5-2/h6-11H,4-5H2,1-3H3
InChIKeyPTJGDGVYKNLXPW-UHFFFAOYSA-N
XLogP2.30
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoate?
The IUPAC name of ethyl 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoate (CID 13399707) is ethyl 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(-c2cnn(CC)n2)cc1.
What is the InChIKey of ethyl 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoate?
The InChIKey is PTJGDGVYKNLXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-4-18-16-10-14(17-18)12-6-8-13(9-7-12)21-11(3)15(19)20-5-2/h6-11H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoate?
ethyl 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoate has a molecular weight of 289.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoate is sourced from PubChem (CID 13399707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).