1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole

C11H13N3O2S — CID 521491

IUPAC1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole
SMILESCc1cc(C)c(S(=O)(=O)n2cncn2)c(C)c1
InChIInChI=1S/C11H13N3O2S/c1-8-4-9(2)11(10(3)5-8)17(15,16)14-7-12-6-13-14/h4-7H,1-3H3
InChIKeyXNKYPZJMRHXJJQ-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.44
Rot. Bonds2

About 1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole

1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole (PubChem CID 521491) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole
PubChem CID521491
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole
SMILESCc1cc(C)c(S(=O)(=O)n2cncn2)c(C)c1
InChIInChI=1S/C11H13N3O2S/c1-8-4-9(2)11(10(3)5-8)17(15,16)14-7-12-6-13-14/h4-7H,1-3H3
InChIKeyXNKYPZJMRHXJJQ-UHFFFAOYSA-N
XLogP1.44
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methyl-N-(4H-1,2,4-triazol-4-yl)benzenesulfonamide
CID 561405
1-(p-Toluenesulfonyl)-1,2,4-triazole
CID 3505424
1-(2,4,6-Triisopropylbenzenesulfonyl)-3-nitro-1H-1,2,4-triazole
CID 624916
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
2,4,5-trimethyl-N-(1H-1,2,4-triazol-3-yl)benzenesulfonamide
CID 6462308
3-Nitro-1-(2,4,6-trimethylbenzene-1-sulfonyl)-1H-1,2,4-triazole
CID 716901
1-(p-Toluenesulfonyl)-3-nitro-1,2,4-triazole
CID 688072
1-((2,4,6-Tris(isopropyl)phenyl)sulphonyl)-1H-1,2,4-triazole
CID 688654
N-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(4H-1,2,4-triazol-4-yl)benzenesulfonamide
CID 1047016
Mesitylene sulfonyltetrazole
CID 194074
S-(1-Methyl-1H-tetraazol-5-yl) 2,4,6-trimethylbenzenesulfonothioate
CID 326376

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole?
The IUPAC name of 1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole (CID 521491) is 1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole.
What is the SMILES notation for 1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole?
The canonical SMILES for 1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole is Cc1cc(C)c(S(=O)(=O)n2cncn2)c(C)c1.
What is the InChIKey of 1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole?
The InChIKey is XNKYPZJMRHXJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-8-4-9(2)11(10(3)5-8)17(15,16)14-7-12-6-13-14/h4-7H,1-3H3.
What are the key properties of 1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole?
1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole has a molecular weight of 251.31 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole is sourced from PubChem (CID 521491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).