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

C7H8F3N5O2S2 — CID 110402002

IUPACN-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C7H8F3N5O2S2/c1-2-19(16,17)11-3-4-14-15-5(7(8,9)10)12-13-6(15)18-4/h11H,2-3H2,1H3
InChIKeyIRAQSMMDNPOQPR-UHFFFAOYSA-N
MW315.30 g/mol
LogP0.64
Rot. Bonds4

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

N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanesulfonamide (PubChem CID 110402002) has the molecular formula C7H8F3N5O2S2 and a molecular weight of 315.30 g/mol. Its IUPAC name is N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanesulfonamide
PubChem CID110402002
Molecular FormulaC7H8F3N5O2S2
Molecular Weight315.30 g/mol
Exact Mass315.01
IUPAC NameN-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C7H8F3N5O2S2/c1-2-19(16,17)11-3-4-14-15-5(7(8,9)10)12-13-6(15)18-4/h11H,2-3H2,1H3
InChIKeyIRAQSMMDNPOQPR-UHFFFAOYSA-N
XLogP0.64
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanesulfonamide?
The IUPAC name of N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanesulfonamide (CID 110402002) is N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanesulfonamide is CCS(=O)(=O)NCc1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanesulfonamide?
The InChIKey is IRAQSMMDNPOQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N5O2S2/c1-2-19(16,17)11-3-4-14-15-5(7(8,9)10)12-13-6(15)18-4/h11H,2-3H2,1H3.
What are the key properties of N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanesulfonamide?
N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanesulfonamide has a molecular weight of 315.30 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanesulfonamide is sourced from PubChem (CID 110402002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).