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

C12H9F4N5O2S2 — CID 110402014

IUPAC4-fluoro-3-methyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2nn3c(C(F)(F)F)nnc3s2)ccc1F
InChIInChI=1S/C12H9F4N5O2S2/c1-6-4-7(2-3-8(6)13)25(22,23)17-5-9-20-21-10(12(14,15)16)18-19-11(21)24-9/h2-4,17H,5H2,1H3
InChIKeyPYHPXPUFMOGXRA-UHFFFAOYSA-N
MW395.36 g/mol
LogP2.13
Rot. Bonds4

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

4-fluoro-3-methyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide (PubChem CID 110402014) has the molecular formula C12H9F4N5O2S2 and a molecular weight of 395.36 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide
PubChem CID110402014
Molecular FormulaC12H9F4N5O2S2
Molecular Weight395.36 g/mol
Exact Mass395.01
IUPAC Name4-fluoro-3-methyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2nn3c(C(F)(F)F)nnc3s2)ccc1F
InChIInChI=1S/C12H9F4N5O2S2/c1-6-4-7(2-3-8(6)13)25(22,23)17-5-9-20-21-10(12(14,15)16)18-19-11(21)24-9/h2-4,17H,5H2,1H3
InChIKeyPYHPXPUFMOGXRA-UHFFFAOYSA-N
XLogP2.13
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-dimethyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide
CID 110402011
N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanesulfonamide
CID 110402002
4-fluoro-N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]benzenesulfonamide
CID 110401915
N-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 53163241
N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]ethanesulfonamide
CID 110401910
4-fluoro-N-(imidazo[2,1-b][1,3]thiazol-3-ylmethyl)-3-methylbenzenesulfonamide
CID 110872199
4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methylamino]phenol
CID 114352963
1-acetyl-N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 110401180
N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 110401176
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 121139682
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
3,4-dimethyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfonamide
CID 110870212

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide (CID 110402014) is 4-fluoro-3-methyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide is Cc1cc(S(=O)(=O)NCc2nn3c(C(F)(F)F)nnc3s2)ccc1F.
What is the InChIKey of 4-fluoro-3-methyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide?
The InChIKey is PYHPXPUFMOGXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4N5O2S2/c1-6-4-7(2-3-8(6)13)25(22,23)17-5-9-20-21-10(12(14,15)16)18-19-11(21)24-9/h2-4,17H,5H2,1H3.
What are the key properties of 4-fluoro-3-methyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide?
4-fluoro-3-methyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide has a molecular weight of 395.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 110402014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).