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

C9H9N3O2S — CID 3505424

IUPAC1-(4-methylphenyl)sulfonyl-1,2,4-triazole
SMILESCc1ccc(S(=O)(=O)n2cncn2)cc1
InChIInChI=1S/C9H9N3O2S/c1-8-2-4-9(5-3-8)15(13,14)12-7-10-6-11-12/h2-7H,1H3
InChIKeyGFWABQNSSIQCLB-UHFFFAOYSA-N
MW223.26 g/mol
LogP0.82
Rot. Bonds2

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

1-(4-methylphenyl)sulfonyl-1,2,4-triazole (PubChem CID 3505424) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-1,2,4-triazole
PubChem CID3505424
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name1-(4-methylphenyl)sulfonyl-1,2,4-triazole
SMILESCc1ccc(S(=O)(=O)n2cncn2)cc1
InChIInChI=1S/C9H9N3O2S/c1-8-2-4-9(5-3-8)15(13,14)12-7-10-6-11-12/h2-7H,1H3
InChIKeyGFWABQNSSIQCLB-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

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Related Compounds

4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide
CID 1599323
4-Methyl-N-(4H-1,2,4-triazol-4-yl)benzenesulfonamide
CID 561405
1-phenyl-N-(1,2,4-triazol-4-yl)methanesulfonamide
CID 669300
Methyl 2-[(4-methylphenyl)sulfonyl-(1,2,4-triazol-4-yl)amino]acetate
CID 918926
1-((2,4,6-Trimethylphenyl)sulfonyl)-1H-1,2,4-triazole
CID 521491
1-(Toluene-4-sulfonylmethyl)-1H-tetrazole
CID 649853
N-(4H-1,2,4-triazol-4-yl)-2-naphthalenesulfonamide
CID 1477519
N~3~,N~3~,N~5~,N~5~-tetramethyl-1-{[3-(trifluoromethyl)phenyl]sulfonyl}-1H-1,2,4-triazole-3,5-diamine
CID 1488378
2,4,6-trimethyl-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 2147927
2,4,6-trimethyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide
CID 3113465
4-Methyl-N-(2-[1,2,4]triazol-1-yl-propyl)-benzenesulfonamide
CID 6499838
N-[1,2,4]Triazol-4-yl-benzenesulfonamide
CID 555204

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-1,2,4-triazole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-1,2,4-triazole (CID 3505424) is 1-(4-methylphenyl)sulfonyl-1,2,4-triazole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-1,2,4-triazole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-1,2,4-triazole is Cc1ccc(S(=O)(=O)n2cncn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-1,2,4-triazole?
The InChIKey is GFWABQNSSIQCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-8-2-4-9(5-3-8)15(13,14)12-7-10-6-11-12/h2-7H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-1,2,4-triazole?
1-(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 1-(4-methylphenyl)sulfonyl-1,2,4-triazole is sourced from PubChem (CID 3505424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).