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

C12H10F3N5O2S2 — CID 110402020

IUPAC1-phenyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NCc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C12H10F3N5O2S2/c13-12(14,15)10-17-18-11-20(10)19-9(23-11)6-16-24(21,22)7-8-4-2-1-3-5-8/h1-5,16H,6-7H2
InChIKeyAWEWQNZCJUFSOB-UHFFFAOYSA-N
MW377.37 g/mol
LogP1.82
Rot. Bonds5

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

1-phenyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]methanesulfonamide (PubChem CID 110402020) has the molecular formula C12H10F3N5O2S2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 1-phenyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1-phenyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]methanesulfonamide
PubChem CID110402020
Molecular FormulaC12H10F3N5O2S2
Molecular Weight377.37 g/mol
Exact Mass377.02
IUPAC Name1-phenyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NCc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C12H10F3N5O2S2/c13-12(14,15)10-17-18-11-20(10)19-9(23-11)6-16-24(21,22)7-8-4-2-1-3-5-8/h1-5,16H,6-7H2
InChIKeyAWEWQNZCJUFSOB-UHFFFAOYSA-N
XLogP1.82
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 51.82
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
4-fluoro-3-methyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzenesulfonamide
CID 110402014
2-chloro-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzamide
CID 110401971
N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]ethanesulfonamide
CID 110401910
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2-phenylethanesulfonamide
CID 110401471
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
N-benzyl-N-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385008
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-phenylmethanesulfonamide
CID 110446172
1-(4-fluorophenyl)-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]methanesulfonamide
CID 110400999
(4-benzylpiperidin-1-yl)-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone
CID 110385043
1-phenyl-N-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethyl]methanesulfonamide
CID 53063314

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]methanesulfonamide?
The IUPAC name of 1-phenyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]methanesulfonamide (CID 110402020) is 1-phenyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]methanesulfonamide.
What is the SMILES notation for 1-phenyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]methanesulfonamide?
The canonical SMILES for 1-phenyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]methanesulfonamide is O=S(=O)(Cc1ccccc1)NCc1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of 1-phenyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]methanesulfonamide?
The InChIKey is AWEWQNZCJUFSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5O2S2/c13-12(14,15)10-17-18-11-20(10)19-9(23-11)6-16-24(21,22)7-8-4-2-1-3-5-8/h1-5,16H,6-7H2.
What are the key properties of 1-phenyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]methanesulfonamide?
1-phenyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]methanesulfonamide has a molecular weight of 377.37 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]methanesulfonamide is sourced from PubChem (CID 110402020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).