2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoic acid

C13H15N3O3 — CID 13399711

IUPAC2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoic acid
SMILESCCn1ncc(-c2ccc(OC(C)C(=O)O)cc2)n1
InChIInChI=1S/C13H15N3O3/c1-3-16-14-8-12(15-16)10-4-6-11(7-5-10)19-9(2)13(17)18/h4-9H,3H2,1-2H3,(H,17,18)
InChIKeyUWVRCHFUWSDQEN-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.82
Rot. Bonds5

About 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoic acid

2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoic acid (PubChem CID 13399711) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoic acid
PubChem CID13399711
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoic acid
SMILESCCn1ncc(-c2ccc(OC(C)C(=O)O)cc2)n1
InChIInChI=1S/C13H15N3O3/c1-3-16-14-8-12(15-16)10-4-6-11(7-5-10)19-9(2)13(17)18/h4-9H,3H2,1-2H3,(H,17,18)
InChIKeyUWVRCHFUWSDQEN-UHFFFAOYSA-N
XLogP1.82
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoic acid?
The IUPAC name of 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoic acid (CID 13399711) is 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoic acid?
The canonical SMILES for 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoic acid is CCn1ncc(-c2ccc(OC(C)C(=O)O)cc2)n1.
What is the InChIKey of 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoic acid?
The InChIKey is UWVRCHFUWSDQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-16-14-8-12(15-16)10-4-6-11(7-5-10)19-9(2)13(17)18/h4-9H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoic acid?
2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethyltriazol-4-yl)phenoxy]propanoic acid is sourced from PubChem (CID 13399711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).