5-(4-aminophenyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid

C12H14N4O4S — CID 102643019

IUPAC5-(4-aminophenyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid
SMILESCS(=O)(=O)CCn1nnc(C(=O)O)c1-c1ccc(N)cc1
InChIInChI=1S/C12H14N4O4S/c1-21(19,20)7-6-16-11(10(12(17)18)14-15-16)8-2-4-9(13)5-3-8/h2-5H,6-7,13H2,1H3,(H,17,18)
InChIKeyNOUPPQAROKHJOF-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.27
Rot. Bonds5

About 5-(4-aminophenyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid

5-(4-aminophenyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid (PubChem CID 102643019) has the molecular formula C12H14N4O4S and a molecular weight of 310.33 g/mol. Its IUPAC name is 5-(4-aminophenyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-aminophenyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid
PubChem CID102643019
Molecular FormulaC12H14N4O4S
Molecular Weight310.33 g/mol
Exact Mass310.07
IUPAC Name5-(4-aminophenyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid
SMILESCS(=O)(=O)CCn1nnc(C(=O)O)c1-c1ccc(N)cc1
InChIInChI=1S/C12H14N4O4S/c1-21(19,20)7-6-16-11(10(12(17)18)14-15-16)8-2-4-9(13)5-3-8/h2-5H,6-7,13H2,1H3,(H,17,18)
InChIKeyNOUPPQAROKHJOF-UHFFFAOYSA-N
XLogP0.27
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(4-aminophenyl)-1-(2-methylsulfonylethyl)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

5-(4-aminophenyl)-1-(3-hydroxybutyl)triazole-4-carboxylic acid
CID 102643024
5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid
CID 102642998
1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645056
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834
ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate
CID 103104793
1-(2-aminoethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645162
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82202327
1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82209012
5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid
CID 82208170
1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(4-aminophenyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid (CID 102643019) is 5-(4-aminophenyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-aminophenyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(4-aminophenyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid is CS(=O)(=O)CCn1nnc(C(=O)O)c1-c1ccc(N)cc1.
What is the InChIKey of 5-(4-aminophenyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid?
The InChIKey is NOUPPQAROKHJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-21(19,20)7-6-16-11(10(12(17)18)14-15-16)8-2-4-9(13)5-3-8/h2-5H,6-7,13H2,1H3,(H,17,18).
What are the key properties of 5-(4-aminophenyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid?
5-(4-aminophenyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102643019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).