3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid

C13H15N3O3 — CID 107460491

IUPAC3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid
SMILESCOCc1ccccc1-n1cc(CCC(=O)O)nn1
InChIInChI=1S/C13H15N3O3/c1-19-9-10-4-2-3-5-12(10)16-8-11(14-15-16)6-7-13(17)18/h2-5,8H,6-7,9H2,1H3,(H,17,18)
InChIKeyBURKXGGYBPELOF-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.43
Rot. Bonds6

About 3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid

3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid (PubChem CID 107460491) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid
PubChem CID107460491
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid
SMILESCOCc1ccccc1-n1cc(CCC(=O)O)nn1
InChIInChI=1S/C13H15N3O3/c1-19-9-10-4-2-3-5-12(10)16-8-11(14-15-16)6-7-13(17)18/h2-5,8H,6-7,9H2,1H3,(H,17,18)
InChIKeyBURKXGGYBPELOF-UHFFFAOYSA-N
XLogP1.43
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-propoxyphenyl)triazol-4-yl]propanoic acid
CID 82369460
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
N-[[1-[2-(methoxymethyl)phenyl]triazol-4-yl]methyl]propan-2-amine
CID 66206716
N-[[1-[2-(methoxymethyl)phenyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66207117
3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid
CID 82369444
3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460470
3-[1-(2-hydroxy-5-methylphenyl)triazol-4-yl]propanoic acid
CID 82369441
1-[2-(2-methoxyethyl)phenyl]triazole-4-carboxylic acid
CID 102906593
3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid
CID 82369417
3-[1-(3-hydroxyphenyl)triazol-4-yl]propanoic acid
CID 82369403
3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid
CID 114257631
3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369431

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid (CID 107460491) is 3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid is COCc1ccccc1-n1cc(CCC(=O)O)nn1.
What is the InChIKey of 3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid?
The InChIKey is BURKXGGYBPELOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-19-9-10-4-2-3-5-12(10)16-8-11(14-15-16)6-7-13(17)18/h2-5,8H,6-7,9H2,1H3,(H,17,18).
What are the key properties of 3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid?
3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).