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

C13H15N3O3 — CID 117167556

IUPAC3-[1-(2-methoxyphenyl)triazol-4-yl]-2-methylpropanoic acid
SMILESCOc1ccccc1-n1cc(CC(C)C(=O)O)nn1
InChIInChI=1S/C13H15N3O3/c1-9(13(17)18)7-10-8-16(15-14-10)11-5-3-4-6-12(11)19-2/h3-6,8-9H,7H2,1-2H3,(H,17,18)
InChIKeyWCWSQOXMZAACEO-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.54
Rot. Bonds5

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

3-[1-(2-methoxyphenyl)triazol-4-yl]-2-methylpropanoic acid (PubChem CID 117167556) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[1-(2-methoxyphenyl)triazol-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(2-methoxyphenyl)triazol-4-yl]-2-methylpropanoic acid
PubChem CID117167556
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-[1-(2-methoxyphenyl)triazol-4-yl]-2-methylpropanoic acid
SMILESCOc1ccccc1-n1cc(CC(C)C(=O)O)nn1
InChIInChI=1S/C13H15N3O3/c1-9(13(17)18)7-10-8-16(15-14-10)11-5-3-4-6-12(11)19-2/h3-6,8-9H,7H2,1-2H3,(H,17,18)
InChIKeyWCWSQOXMZAACEO-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-methoxyphenyl)triazol-4-yl]propan-1-amine
CID 84695827
3-(2-methoxyphenoxy)-2-methylpropanoic acid
CID 43537701
3-[1-(2-propoxyphenyl)triazol-4-yl]propanoic acid
CID 82369460
3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid
CID 107460491
2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid
CID 116734767
tert-butyl N-[1-(2-methoxyphenyl)triazol-4-yl]carbamate
CID 139599995
4-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-(2-methoxyphenyl)triazole
CID 162656317
1-[1-(2-methylphenyl)triazol-4-yl]propan-2-amine
CID 117167503
2-[1-[2-(difluoromethoxy)phenyl]triazol-4-yl]ethanol
CID 62402019
[3-[1-(2-methoxyphenyl)triazol-4-yl]morpholin-4-yl]-phenylmethanone
CID 167988722
(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496
3-[4-(2-methoxyphenyl)phenyl]-2-methylpropanoic acid
CID 70029206

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxyphenyl)triazol-4-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1-(2-methoxyphenyl)triazol-4-yl]-2-methylpropanoic acid (CID 117167556) is 3-[1-(2-methoxyphenyl)triazol-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(2-methoxyphenyl)triazol-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(2-methoxyphenyl)triazol-4-yl]-2-methylpropanoic acid is COc1ccccc1-n1cc(CC(C)C(=O)O)nn1.
What is the InChIKey of 3-[1-(2-methoxyphenyl)triazol-4-yl]-2-methylpropanoic acid?
The InChIKey is WCWSQOXMZAACEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9(13(17)18)7-10-8-16(15-14-10)11-5-3-4-6-12(11)19-2/h3-6,8-9H,7H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-(2-methoxyphenyl)triazol-4-yl]-2-methylpropanoic acid?
3-[1-(2-methoxyphenyl)triazol-4-yl]-2-methylpropanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxyphenyl)triazol-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 117167556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).