3-(1-methylsulfonylpiperidin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H18F3N5O2S2 — CID 131953371

IUPAC3-(1-methylsulfonylpiperidin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCS(=O)(=O)N1CCCC(c2nnc3sc(Cc4cccc(C(F)(F)F)c4)nn23)C1
InChIInChI=1S/C17H18F3N5O2S2/c1-29(26,27)24-7-3-5-12(10-24)15-21-22-16-25(15)23-14(28-16)9-11-4-2-6-13(8-11)17(18,19)20/h2,4,6,8,12H,3,5,7,9-10H2,1H3
InChIKeyQZVIEMKQIBSAHE-UHFFFAOYSA-N
MW445.49 g/mol
LogP2.93
Rot. Bonds4

About 3-(1-methylsulfonylpiperidin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(1-methylsulfonylpiperidin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 131953371) has the molecular formula C17H18F3N5O2S2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-(1-methylsulfonylpiperidin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1-methylsulfonylpiperidin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID131953371
Molecular FormulaC17H18F3N5O2S2
Molecular Weight445.49 g/mol
Exact Mass445.09
IUPAC Name3-(1-methylsulfonylpiperidin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCS(=O)(=O)N1CCCC(c2nnc3sc(Cc4cccc(C(F)(F)F)c4)nn23)C1
InChIInChI=1S/C17H18F3N5O2S2/c1-29(26,27)24-7-3-5-12(10-24)15-21-22-16-25(15)23-14(28-16)9-11-4-2-6-13(8-11)17(18,19)20/h2,4,6,8,12H,3,5,7,9-10H2,1H3
InChIKeyQZVIEMKQIBSAHE-UHFFFAOYSA-N
XLogP2.93
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(3,4-dimethylphenoxy)methyl]-3-(1-methylsulfonylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 131953386
6-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985644
N-benzyl-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 126646616
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-2-phenylethanesulfonamide
CID 110401471
(3-aminopiperidin-1-yl)-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]methanone
CID 138050782
2-methyl-4-(1-methylsulfonylpiperidin-3-yl)-6-(trifluoromethyl)pyrimidine
CID 110254116
3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid
CID 97208003
2-amino-2-methyl-1-[(3S)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one
CID 95545428
1-acetyl-N-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]pyrrolidine-3-carboxamide
CID 71071866
(3R)-N,N-dimethyl-3-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidine-1-sulfonamide
CID 95809670
[(3R)-3-[6-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95816332
N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 18352901

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylsulfonylpiperidin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1-methylsulfonylpiperidin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 131953371) is 3-(1-methylsulfonylpiperidin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(1-methylsulfonylpiperidin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1-methylsulfonylpiperidin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CS(=O)(=O)N1CCCC(c2nnc3sc(Cc4cccc(C(F)(F)F)c4)nn23)C1.
What is the InChIKey of 3-(1-methylsulfonylpiperidin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QZVIEMKQIBSAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2S2/c1-29(26,27)24-7-3-5-12(10-24)15-21-22-16-25(15)23-14(28-16)9-11-4-2-6-13(8-11)17(18,19)20/h2,4,6,8,12H,3,5,7,9-10H2,1H3.
What are the key properties of 3-(1-methylsulfonylpiperidin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1-methylsulfonylpiperidin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 445.49 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylsulfonylpiperidin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 131953371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).