2,5-dimethyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide

C12H13N5O2S2 — CID 110401777

IUPAC2,5-dimethyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCc2nn3cnnc3s2)c1
InChIInChI=1S/C12H13N5O2S2/c1-8-3-4-9(2)10(5-8)21(18,19)14-6-11-16-17-7-13-15-12(17)20-11/h3-5,7,14H,6H2,1-2H3
InChIKeyKPLAWEXOPUCOFA-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.28
Rot. Bonds4

About 2,5-dimethyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide

2,5-dimethyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide (PubChem CID 110401777) has the molecular formula C12H13N5O2S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2,5-dimethyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide
PubChem CID110401777
Molecular FormulaC12H13N5O2S2
Molecular Weight323.40 g/mol
Exact Mass323.05
IUPAC Name2,5-dimethyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCc2nn3cnnc3s2)c1
InChIInChI=1S/C12H13N5O2S2/c1-8-3-4-9(2)10(5-8)21(18,19)14-6-11-16-17-7-13-15-12(17)20-11/h3-5,7,14H,6H2,1-2H3
InChIKeyKPLAWEXOPUCOFA-UHFFFAOYSA-N
XLogP1.28
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-5-methyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide
CID 110401787
5-chloro-2-methoxy-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide
CID 110401829
4-propan-2-yl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide
CID 110401780
2,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 110738865
3,4-dimethyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide
CID 110401598
4-ethoxy-2,5-dimethyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide
CID 110401639
2,4-dimethyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide
CID 110402011
5-methyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]thiophene-2-sulfonamide
CID 110401619
2-methyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)propan-2-amine
CID 114352229
4-tert-butyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide
CID 110401647
2-[(2,5-dimethylphenyl)sulfonylamino]acetamide
CID 9189431
2-oxo-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)-1,3-dihydroindole-5-sulfonamide
CID 110401819

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide (CID 110401777) is 2,5-dimethyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCc2nn3cnnc3s2)c1.
What is the InChIKey of 2,5-dimethyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide?
The InChIKey is KPLAWEXOPUCOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S2/c1-8-3-4-9(2)10(5-8)21(18,19)14-6-11-16-17-7-13-15-12(17)20-11/h3-5,7,14H,6H2,1-2H3.
What are the key properties of 2,5-dimethyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide?
2,5-dimethyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide has a molecular weight of 323.40 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 110401777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).