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

C13H12F3N5O2S2 — CID 110402011

IUPAC2,4-dimethyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2nn3c(C(F)(F)F)nnc3s2)c(C)c1
InChIInChI=1S/C13H12F3N5O2S2/c1-7-3-4-9(8(2)5-7)25(22,23)17-6-10-20-21-11(13(14,15)16)18-19-12(21)24-10/h3-5,17H,6H2,1-2H3
InChIKeySSQQMVDIWUCGLC-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.30
Rot. Bonds4

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

2,4-dimethyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide (PubChem CID 110402011) has the molecular formula C13H12F3N5O2S2 and a molecular weight of 391.40 g/mol. Its IUPAC name is 2,4-dimethyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide
PubChem CID110402011
Molecular FormulaC13H12F3N5O2S2
Molecular Weight391.40 g/mol
Exact Mass391.04
IUPAC Name2,4-dimethyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2nn3c(C(F)(F)F)nnc3s2)c(C)c1
InChIInChI=1S/C13H12F3N5O2S2/c1-7-3-4-9(8(2)5-7)25(22,23)17-6-10-20-21-11(13(14,15)16)18-19-12(21)24-10/h3-5,17H,6H2,1-2H3
InChIKeySSQQMVDIWUCGLC-UHFFFAOYSA-N
XLogP2.30
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-fluoro-3-methyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide
CID 110402014
N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanesulfonamide
CID 110402002
2,5-dimethyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide
CID 110401777
N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]ethanesulfonamide
CID 110401910
4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methylamino]phenol
CID 114352963
4-fluoro-N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]benzenesulfonamide
CID 110401915
2,4-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 22207740
5-methyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 136991416
2,4-dimethyl-N-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methyl]benzenesulfonamide
CID 53163185
2-methoxy-5-methyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzenesulfonamide
CID 110401787
2,4-dimethyl-N-[(6-methylpyridazin-3-yl)methyl]benzenesulfonamide
CID 110737979
2-chloro-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzamide
CID 110401971

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide?
The IUPAC name of 2,4-dimethyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide (CID 110402011) is 2,4-dimethyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dimethyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2,4-dimethyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2nn3c(C(F)(F)F)nnc3s2)c(C)c1.
What is the InChIKey of 2,4-dimethyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide?
The InChIKey is SSQQMVDIWUCGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O2S2/c1-7-3-4-9(8(2)5-7)25(22,23)17-6-10-20-21-11(13(14,15)16)18-19-12(21)24-10/h3-5,17H,6H2,1-2H3.
What are the key properties of 2,4-dimethyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide?
2,4-dimethyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide has a molecular weight of 391.40 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 110402011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).