5-(3-amino-4-methylphenyl)-1-(3-carboxypropyl)triazole-4-carboxylic acid

C14H16N4O4 — CID 82211990

IUPAC5-(3-amino-4-methylphenyl)-1-(3-carboxypropyl)triazole-4-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)nnn2CCCC(=O)O)cc1N
InChIInChI=1S/C14H16N4O4/c1-8-4-5-9(7-10(8)15)13-12(14(21)22)16-17-18(13)6-2-3-11(19)20/h4-5,7H,2-3,6,15H2,1H3,(H,19,20)(H,21,22)
InChIKeyFFNYMUWYZAJUDE-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.40
Rot. Bonds6

About 5-(3-amino-4-methylphenyl)-1-(3-carboxypropyl)triazole-4-carboxylic acid

5-(3-amino-4-methylphenyl)-1-(3-carboxypropyl)triazole-4-carboxylic acid (PubChem CID 82211990) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 5-(3-amino-4-methylphenyl)-1-(3-carboxypropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-amino-4-methylphenyl)-1-(3-carboxypropyl)triazole-4-carboxylic acid
PubChem CID82211990
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name5-(3-amino-4-methylphenyl)-1-(3-carboxypropyl)triazole-4-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)nnn2CCCC(=O)O)cc1N
InChIInChI=1S/C14H16N4O4/c1-8-4-5-9(7-10(8)15)13-12(14(21)22)16-17-18(13)6-2-3-11(19)20/h4-5,7H,2-3,6,15H2,1H3,(H,19,20)(H,21,22)
InChIKeyFFNYMUWYZAJUDE-UHFFFAOYSA-N
XLogP1.40
TPSA131.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-(3-amino-4-methylphenyl)-1-(3-carboxypropyl)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

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-4-methylphenyl)-1-(3-carboxypropyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(3-amino-4-methylphenyl)-1-(3-carboxypropyl)triazole-4-carboxylic acid (CID 82211990) is 5-(3-amino-4-methylphenyl)-1-(3-carboxypropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-amino-4-methylphenyl)-1-(3-carboxypropyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(3-amino-4-methylphenyl)-1-(3-carboxypropyl)triazole-4-carboxylic acid is Cc1ccc(-c2c(C(=O)O)nnn2CCCC(=O)O)cc1N.
What is the InChIKey of 5-(3-amino-4-methylphenyl)-1-(3-carboxypropyl)triazole-4-carboxylic acid?
The InChIKey is FFNYMUWYZAJUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-8-4-5-9(7-10(8)15)13-12(14(21)22)16-17-18(13)6-2-3-11(19)20/h4-5,7H,2-3,6,15H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-(3-amino-4-methylphenyl)-1-(3-carboxypropyl)triazole-4-carboxylic acid?
5-(3-amino-4-methylphenyl)-1-(3-carboxypropyl)triazole-4-carboxylic acid has a molecular weight of 304.31 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-4-methylphenyl)-1-(3-carboxypropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82211990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).