1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid

C11H12N4O2S — CID 61317412

IUPAC1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESNc1ccccc1SCCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H12N4O2S/c12-8-3-1-2-4-10(8)18-6-5-15-7-9(11(16)17)13-14-15/h1-4,7H,5-6,12H2,(H,16,17)
InChIKeyUUPQKKNHAOBYPG-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.35
Rot. Bonds5

About 1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid

1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid (PubChem CID 61317412) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid
PubChem CID61317412
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESNc1ccccc1SCCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H12N4O2S/c12-8-3-1-2-4-10(8)18-6-5-15-7-9(11(16)17)13-14-15/h1-4,7H,5-6,12H2,(H,16,17)
InChIKeyUUPQKKNHAOBYPG-UHFFFAOYSA-N
XLogP1.35
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(2-aminophenyl)sulfanylethyl]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-[2-(2-hydroxyphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 62027062
1-[2-(2-amino-5-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 79148763
1-[2-(4-amino-2-chlorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 61319665
1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 61317824
1-[2-(4-amino-2-bromophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 82840648
1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid
CID 43516936
1-[2-(4-amino-3-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 79141182
1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
CID 61318569
1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 43330707
2,2,2-trifluoro-1-[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]ethanone
CID 62579598
1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide
CID 79528117
1-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 106920719

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid (CID 61317412) is 1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid is Nc1ccccc1SCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid?
The InChIKey is UUPQKKNHAOBYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c12-8-3-1-2-4-10(8)18-6-5-15-7-9(11(16)17)13-14-15/h1-4,7H,5-6,12H2,(H,16,17).
What are the key properties of 1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid?
1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 61317412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).