3,4-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzenesulfonamide

C12H16N4O2S — CID 16958279

IUPAC3,4-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCn2cncn2)cc1C
InChIInChI=1S/C12H16N4O2S/c1-10-3-4-12(7-11(10)2)19(17,18)15-5-6-16-9-13-8-14-16/h3-4,7-9,15H,5-6H2,1-2H3
InChIKeyGCVLGDIRARUDDT-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.87
Rot. Bonds5

About 3,4-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzenesulfonamide

3,4-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzenesulfonamide (PubChem CID 16958279) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3,4-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
PubChem CID16958279
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name3,4-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCn2cncn2)cc1C
InChIInChI=1S/C12H16N4O2S/c1-10-3-4-12(7-11(10)2)19(17,18)15-5-6-16-9-13-8-14-16/h3-4,7-9,15H,5-6H2,1-2H3
InChIKeyGCVLGDIRARUDDT-UHFFFAOYSA-N
XLogP0.87
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzenesulfonamide (CID 16958279) is 3,4-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCn2cncn2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzenesulfonamide?
The InChIKey is GCVLGDIRARUDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-10-3-4-12(7-11(10)2)19(17,18)15-5-6-16-9-13-8-14-16/h3-4,7-9,15H,5-6H2,1-2H3.
What are the key properties of 3,4-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzenesulfonamide?
3,4-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzenesulfonamide has a molecular weight of 280.35 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 16958279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).