1-(4-methylphenyl)triazole-4-sulfonic acid

C9H9N3O3S — CID 141389372

IUPAC1-(4-methylphenyl)triazole-4-sulfonic acid
SMILESCc1ccc(-n2cc(S(=O)(=O)O)nn2)cc1
InChIInChI=1S/C9H9N3O3S/c1-7-2-4-8(5-3-7)12-6-9(10-11-12)16(13,14)15/h2-6H,1H3,(H,13,14,15)
InChIKeySLQIFBSRHKHTEF-UHFFFAOYSA-N
MW239.26 g/mol
LogP0.82
Rot. Bonds2

About 1-(4-methylphenyl)triazole-4-sulfonic acid

1-(4-methylphenyl)triazole-4-sulfonic acid (PubChem CID 141389372) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is 1-(4-methylphenyl)triazole-4-sulfonic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)triazole-4-sulfonic acid
PubChem CID141389372
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Name1-(4-methylphenyl)triazole-4-sulfonic acid
SMILESCc1ccc(-n2cc(S(=O)(=O)O)nn2)cc1
InChIInChI=1S/C9H9N3O3S/c1-7-2-4-8(5-3-7)12-6-9(10-11-12)16(13,14)15/h2-6H,1H3,(H,13,14,15)
InChIKeySLQIFBSRHKHTEF-UHFFFAOYSA-N
XLogP0.82
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-(4-methylphenyl)triazole-4-sulfonic 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 1-(4-methylphenyl)triazole-4-sulfonic acid?
The IUPAC name of 1-(4-methylphenyl)triazole-4-sulfonic acid (CID 141389372) is 1-(4-methylphenyl)triazole-4-sulfonic acid.
What is the SMILES notation for 1-(4-methylphenyl)triazole-4-sulfonic acid?
The canonical SMILES for 1-(4-methylphenyl)triazole-4-sulfonic acid is Cc1ccc(-n2cc(S(=O)(=O)O)nn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)triazole-4-sulfonic acid?
The InChIKey is SLQIFBSRHKHTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-7-2-4-8(5-3-7)12-6-9(10-11-12)16(13,14)15/h2-6H,1H3,(H,13,14,15).
What are the key properties of 1-(4-methylphenyl)triazole-4-sulfonic acid?
1-(4-methylphenyl)triazole-4-sulfonic acid has a molecular weight of 239.26 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)triazole-4-sulfonic acid is sourced from PubChem (CID 141389372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).