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

C12H13N3O3 — CID 167804898

IUPAC2-[4-(2-methyltriazol-4-yl)phenoxy]propanoic acid
SMILESCC(Oc1ccc(-c2cnn(C)n2)cc1)C(=O)O
InChIInChI=1S/C12H13N3O3/c1-8(12(16)17)18-10-5-3-9(4-6-10)11-7-13-15(2)14-11/h3-8H,1-2H3,(H,16,17)
InChIKeyYJUIOBFCEJIPMH-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.33
Rot. Bonds4

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

2-[4-(2-methyltriazol-4-yl)phenoxy]propanoic acid (PubChem CID 167804898) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[4-(2-methyltriazol-4-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-methyltriazol-4-yl)phenoxy]propanoic acid
PubChem CID167804898
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-[4-(2-methyltriazol-4-yl)phenoxy]propanoic acid
SMILESCC(Oc1ccc(-c2cnn(C)n2)cc1)C(=O)O
InChIInChI=1S/C12H13N3O3/c1-8(12(16)17)18-10-5-3-9(4-6-10)11-7-13-15(2)14-11/h3-8H,1-2H3,(H,16,17)
InChIKeyYJUIOBFCEJIPMH-UHFFFAOYSA-N
XLogP1.33
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyltriazol-4-yl)phenoxy]propanoic acid?
The IUPAC name of 2-[4-(2-methyltriazol-4-yl)phenoxy]propanoic acid (CID 167804898) is 2-[4-(2-methyltriazol-4-yl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-(2-methyltriazol-4-yl)phenoxy]propanoic acid?
The canonical SMILES for 2-[4-(2-methyltriazol-4-yl)phenoxy]propanoic acid is CC(Oc1ccc(-c2cnn(C)n2)cc1)C(=O)O.
What is the InChIKey of 2-[4-(2-methyltriazol-4-yl)phenoxy]propanoic acid?
The InChIKey is YJUIOBFCEJIPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8(12(16)17)18-10-5-3-9(4-6-10)11-7-13-15(2)14-11/h3-8H,1-2H3,(H,16,17).
What are the key properties of 2-[4-(2-methyltriazol-4-yl)phenoxy]propanoic acid?
2-[4-(2-methyltriazol-4-yl)phenoxy]propanoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyltriazol-4-yl)phenoxy]propanoic acid is sourced from PubChem (CID 167804898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).