1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid

C13H13N3O5 — CID 82209012

IUPAC1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)nnn2CCC(=O)O)cc1
InChIInChI=1S/C13H13N3O5/c1-21-9-4-2-8(3-5-9)12-11(13(19)20)14-15-16(12)7-6-10(17)18/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyYUVUYZJVTZZIHM-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.13
Rot. Bonds6

About 1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid

1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid (PubChem CID 82209012) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
PubChem CID82209012
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)nnn2CCC(=O)O)cc1
InChIInChI=1S/C13H13N3O5/c1-21-9-4-2-8(3-5-9)12-11(13(19)20)14-15-16(12)7-6-10(17)18/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyYUVUYZJVTZZIHM-UHFFFAOYSA-N
XLogP1.13
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232
1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 98824349
1-hexyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205928
1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82206328
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 82209873
1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 94946448
1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid
CID 102642587
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82202327
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834
3-[5-(4-methoxyphenyl)tetrazol-2-yl]propanoic acid
CID 860833
5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid
CID 94943980

Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid (CID 82209012) is 1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid is COc1ccc(-c2c(C(=O)O)nnn2CCC(=O)O)cc1.
What is the InChIKey of 1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is YUVUYZJVTZZIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-21-9-4-2-8(3-5-9)12-11(13(19)20)14-15-16(12)7-6-10(17)18/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid?
1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82209012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).