3,4-dimethyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide

C13H15N5O2S2 — CID 110401598

IUPAC3,4-dimethyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2nn3cnnc3s2)cc1C
InChIInChI=1S/C13H15N5O2S2/c1-9-3-4-11(7-10(9)2)22(19,20)15-6-5-12-17-18-8-14-16-13(18)21-12/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyIVPIHRLLYZXTKE-UHFFFAOYSA-N
MW337.43 g/mol
LogP1.32
Rot. Bonds5

About 3,4-dimethyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide

3,4-dimethyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide (PubChem CID 110401598) has the molecular formula C13H15N5O2S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 3,4-dimethyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide
PubChem CID110401598
Molecular FormulaC13H15N5O2S2
Molecular Weight337.43 g/mol
Exact Mass337.07
IUPAC Name3,4-dimethyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2nn3cnnc3s2)cc1C
InChIInChI=1S/C13H15N5O2S2/c1-9-3-4-11(7-10(9)2)22(19,20)15-6-5-12-17-18-8-14-16-13(18)21-12/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyIVPIHRLLYZXTKE-UHFFFAOYSA-N
XLogP1.32
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-tert-butyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide
CID 110401647
5-methyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]thiophene-2-sulfonamide
CID 110401619
4-ethoxy-2,5-dimethyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide
CID 110401639
4-methoxy-3-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide
CID 110400978
1-(4-methylphenyl)sulfonyl-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]urea
CID 110401573
2,5-dimethyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide
CID 110401777
3,4-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 110739236
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
4-propan-2-yl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide
CID 110401780
3,4-dimethyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfonamide
CID 110870212
N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide
CID 110400963
3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332490

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide (CID 110401598) is 3,4-dimethyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCc2nn3cnnc3s2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide?
The InChIKey is IVPIHRLLYZXTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S2/c1-9-3-4-11(7-10(9)2)22(19,20)15-6-5-12-17-18-8-14-16-13(18)21-12/h3-4,7-8,15H,5-6H2,1-2H3.
What are the key properties of 3,4-dimethyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide?
3,4-dimethyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide has a molecular weight of 337.43 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 110401598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).