4-[[4-(4-methylphenyl)triazol-1-yl]methyl]benzenesulfonamide

C16H16N4O2S — CID 71723307

IUPAC4-[[4-(4-methylphenyl)triazol-1-yl]methyl]benzenesulfonamide
SMILESCc1ccc(-c2cn(Cc3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIInChI=1S/C16H16N4O2S/c1-12-2-6-14(7-3-12)16-11-20(19-18-16)10-13-4-8-15(9-5-13)23(17,21)22/h2-9,11H,10H2,1H3,(H2,17,21,22)
InChIKeyYRRUTSUZUKXGPX-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.95
Rot. Bonds4

About 4-[[4-(4-methylphenyl)triazol-1-yl]methyl]benzenesulfonamide

4-[[4-(4-methylphenyl)triazol-1-yl]methyl]benzenesulfonamide (PubChem CID 71723307) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 4-[[4-(4-methylphenyl)triazol-1-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(4-methylphenyl)triazol-1-yl]methyl]benzenesulfonamide
PubChem CID71723307
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name4-[[4-(4-methylphenyl)triazol-1-yl]methyl]benzenesulfonamide
SMILESCc1ccc(-c2cn(Cc3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIInChI=1S/C16H16N4O2S/c1-12-2-6-14(7-3-12)16-11-20(19-18-16)10-13-4-8-15(9-5-13)23(17,21)22/h2-9,11H,10H2,1H3,(H2,17,21,22)
InChIKeyYRRUTSUZUKXGPX-UHFFFAOYSA-N
XLogP1.95
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(4-methylphenyl)triazol-1-yl]methyl]benzenesulfonamide 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-(4-methylphenyl)triazol-1-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[4-(4-methylphenyl)triazol-1-yl]methyl]benzenesulfonamide (CID 71723307) is 4-[[4-(4-methylphenyl)triazol-1-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(4-methylphenyl)triazol-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-(4-methylphenyl)triazol-1-yl]methyl]benzenesulfonamide is Cc1ccc(-c2cn(Cc3ccc(S(N)(=O)=O)cc3)nn2)cc1.
What is the InChIKey of 4-[[4-(4-methylphenyl)triazol-1-yl]methyl]benzenesulfonamide?
The InChIKey is YRRUTSUZUKXGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-12-2-6-14(7-3-12)16-11-20(19-18-16)10-13-4-8-15(9-5-13)23(17,21)22/h2-9,11H,10H2,1H3,(H2,17,21,22).
What are the key properties of 4-[[4-(4-methylphenyl)triazol-1-yl]methyl]benzenesulfonamide?
4-[[4-(4-methylphenyl)triazol-1-yl]methyl]benzenesulfonamide has a molecular weight of 328.40 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylphenyl)triazol-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 71723307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).