3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoic acid

C12H13N3O3 — CID 58775731

IUPAC3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCOc1ccc(-n2cnc(CCC(=O)O)n2)cc1
InChIInChI=1S/C12H13N3O3/c1-18-10-4-2-9(3-5-10)15-8-13-11(14-15)6-7-12(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyFVTKATANJHHQCJ-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.29
Rot. Bonds5

About 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoic acid

3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 58775731) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoic acid
PubChem CID58775731
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCOc1ccc(-n2cnc(CCC(=O)O)n2)cc1
InChIInChI=1S/C12H13N3O3/c1-18-10-4-2-9(3-5-10)15-8-13-11(14-15)6-7-12(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyFVTKATANJHHQCJ-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoic acid (CID 58775731) is 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoic acid is COc1ccc(-n2cnc(CCC(=O)O)n2)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is FVTKATANJHHQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-18-10-4-2-9(3-5-10)15-8-13-11(14-15)6-7-12(16)17/h2-5,8H,6-7H2,1H3,(H,16,17).
What are the key properties of 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoic acid?
3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 58775731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).