3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid

C13H15N3O3 — CID 82485015

IUPAC3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
SMILESCOc1ccccc1-c1nc(CCC(=O)O)nn1C
InChIInChI=1S/C13H15N3O3/c1-16-13(9-5-3-4-6-10(9)19-2)14-11(15-16)7-8-12(17)18/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyQMDGGSVEBBTCJB-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.51
Rot. Bonds5

About 3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid

3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 82485015) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
PubChem CID82485015
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
SMILESCOc1ccccc1-c1nc(CCC(=O)O)nn1C
InChIInChI=1S/C13H15N3O3/c1-16-13(9-5-3-4-6-10(9)19-2)14-11(15-16)7-8-12(17)18/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyQMDGGSVEBBTCJB-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]propanoic acid
CID 82478955
[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82472126
3-[4-bromo-5-(2-methoxyphenyl)-2-methylpyrazol-3-yl]propanoic acid
CID 84611906
3-[4-bromo-5-(2-methoxyphenyl)-1-methylpyrazol-3-yl]propanoic acid
CID 84611903
2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzoic acid
CID 55111470
3-[5-(4-chlorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
CID 82486818
3-[2-(2-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]propanoic acid
CID 82301524
3-[1-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 98017098
3-(3-ethoxybut-3-enyl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazole
CID 170091543
3-[2-(2-methoxyphenyl)-8-methylimidazo[1,2-a]pyridin-3-yl]propanoic acid
CID 39195746
3-[2-(2-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 135973589
3-[5-(2-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]propanoic acid
CID 82302130

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid (CID 82485015) is 3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid is COc1ccccc1-c1nc(CCC(=O)O)nn1C.
What is the InChIKey of 3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is QMDGGSVEBBTCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-16-13(9-5-3-4-6-10(9)19-2)14-11(15-16)7-8-12(17)18/h3-6H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid?
3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 82485015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).