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

C12H13N3O3 — CID 13399710

IUPAC2-[4-(2-ethyltriazol-4-yl)phenoxy]acetic acid
SMILESCCn1ncc(-c2ccc(OCC(=O)O)cc2)n1
InChIInChI=1S/C12H13N3O3/c1-2-15-13-7-11(14-15)9-3-5-10(6-4-9)18-8-12(16)17/h3-7H,2,8H2,1H3,(H,16,17)
InChIKeyRRVDJEXFNAMDKC-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.43
Rot. Bonds5

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

2-[4-(2-ethyltriazol-4-yl)phenoxy]acetic acid (PubChem CID 13399710) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[4-(2-ethyltriazol-4-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(2-ethyltriazol-4-yl)phenoxy]acetic acid
PubChem CID13399710
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-[4-(2-ethyltriazol-4-yl)phenoxy]acetic acid
SMILESCCn1ncc(-c2ccc(OCC(=O)O)cc2)n1
InChIInChI=1S/C12H13N3O3/c1-2-15-13-7-11(14-15)9-3-5-10(6-4-9)18-8-12(16)17/h3-7H,2,8H2,1H3,(H,16,17)
InChIKeyRRVDJEXFNAMDKC-UHFFFAOYSA-N
XLogP1.43
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.43
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]acetic acid?
The IUPAC name of 2-[4-(2-ethyltriazol-4-yl)phenoxy]acetic acid (CID 13399710) is 2-[4-(2-ethyltriazol-4-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(2-ethyltriazol-4-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(2-ethyltriazol-4-yl)phenoxy]acetic acid is CCn1ncc(-c2ccc(OCC(=O)O)cc2)n1.
What is the InChIKey of 2-[4-(2-ethyltriazol-4-yl)phenoxy]acetic acid?
The InChIKey is RRVDJEXFNAMDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-15-13-7-11(14-15)9-3-5-10(6-4-9)18-8-12(16)17/h3-7H,2,8H2,1H3,(H,16,17).
What are the key properties of 2-[4-(2-ethyltriazol-4-yl)phenoxy]acetic acid?
2-[4-(2-ethyltriazol-4-yl)phenoxy]acetic acid has a molecular weight of 247.25 g/mol, XLogP of 1.43, 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]acetic acid is sourced from PubChem (CID 13399710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).