4-(4-methylphenyl)sulfonyl-1,2,4-triazole

C9H9N3O2S — CID 15356829

IUPAC4-(4-methylphenyl)sulfonyl-1,2,4-triazole
SMILESCc1ccc(S(=O)(=O)n2cnnc2)cc1
InChIInChI=1S/C9H9N3O2S/c1-8-2-4-9(5-3-8)15(13,14)12-6-10-11-7-12/h2-7H,1H3
InChIKeyMNCLKLBMFRLJJC-UHFFFAOYSA-N
MW223.26 g/mol
LogP0.82
Rot. Bonds2

About 4-(4-methylphenyl)sulfonyl-1,2,4-triazole

4-(4-methylphenyl)sulfonyl-1,2,4-triazole (PubChem CID 15356829) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-1,2,4-triazole
PubChem CID15356829
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name4-(4-methylphenyl)sulfonyl-1,2,4-triazole
SMILESCc1ccc(S(=O)(=O)n2cnnc2)cc1
InChIInChI=1S/C9H9N3O2S/c1-8-2-4-9(5-3-8)15(13,14)12-6-10-11-7-12/h2-7H,1H3
InChIKeyMNCLKLBMFRLJJC-UHFFFAOYSA-N
XLogP0.82
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(4-methylphenyl)sulfonyl-1,2,4-triazole 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 4-(4-methylphenyl)sulfonyl-1,2,4-triazole?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-1,2,4-triazole (CID 15356829) is 4-(4-methylphenyl)sulfonyl-1,2,4-triazole.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-1,2,4-triazole?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-1,2,4-triazole is Cc1ccc(S(=O)(=O)n2cnnc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-1,2,4-triazole?
The InChIKey is MNCLKLBMFRLJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-8-2-4-9(5-3-8)15(13,14)12-6-10-11-7-12/h2-7H,1H3.
What are the key properties of 4-(4-methylphenyl)sulfonyl-1,2,4-triazole?
4-(4-methylphenyl)sulfonyl-1,2,4-triazole has a molecular weight of 223.26 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-1,2,4-triazole is sourced from PubChem (CID 15356829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).