1-(3,4-dimethylphenyl)sulfonyl-1,2,4-triazole

C10H11N3O2S — CID 91901890

IUPAC1-(3,4-dimethylphenyl)sulfonyl-1,2,4-triazole
SMILESCc1ccc(S(=O)(=O)n2cncn2)cc1C
InChIInChI=1S/C10H11N3O2S/c1-8-3-4-10(5-9(8)2)16(14,15)13-7-11-6-12-13/h3-7H,1-2H3
InChIKeyOVUORQMMECSVAD-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.13
Rot. Bonds2

About 1-(3,4-dimethylphenyl)sulfonyl-1,2,4-triazole

1-(3,4-dimethylphenyl)sulfonyl-1,2,4-triazole (PubChem CID 91901890) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-1,2,4-triazole
PubChem CID91901890
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-1,2,4-triazole
SMILESCc1ccc(S(=O)(=O)n2cncn2)cc1C
InChIInChI=1S/C10H11N3O2S/c1-8-3-4-10(5-9(8)2)16(14,15)13-7-11-6-12-13/h3-7H,1-2H3
InChIKeyOVUORQMMECSVAD-UHFFFAOYSA-N
XLogP1.13
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-3-methylpyrazole
CID 25248891
(3S)-1-(3,4-dimethylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 97340777
(2R)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 7445061
N,3,4-trimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 51200625
tris(3,4-dimethylbenzenesulfonate);indium(3+)
CID 18547268
gallium tris(3,4-dimethylbenzenesulfonate)
CID 22603969
1,2-dimethyl-4-methylsulfonylbenzene;ethane
CID 142336805
1-(4-chloro-3-methylphenyl)sulfonylpyrazole
CID 39730104
4-(3,4-dimethylphenyl)sulfonylpiperazin-1-amine
CID 82305650
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-1,2,4-triazole?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-1,2,4-triazole (CID 91901890) is 1-(3,4-dimethylphenyl)sulfonyl-1,2,4-triazole.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-1,2,4-triazole?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-1,2,4-triazole is Cc1ccc(S(=O)(=O)n2cncn2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-1,2,4-triazole?
The InChIKey is OVUORQMMECSVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-8-3-4-10(5-9(8)2)16(14,15)13-7-11-6-12-13/h3-7H,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-1,2,4-triazole?
1-(3,4-dimethylphenyl)sulfonyl-1,2,4-triazole has a molecular weight of 237.28 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-1,2,4-triazole is sourced from PubChem (CID 91901890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).