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

C17H11F3N4OS — CID 985623

IUPAC3-(phenoxymethyl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFC(F)(F)c1ccccc1-c1nn2c(COc3ccccc3)nnc2s1
InChIInChI=1S/C17H11F3N4OS/c18-17(19,20)13-9-5-4-8-12(13)15-23-24-14(21-22-16(24)26-15)10-25-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyFYZNYLCUKOIIPP-UHFFFAOYSA-N
MW376.36 g/mol
LogP4.45
Rot. Bonds4

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

3-(phenoxymethyl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 985623) has the molecular formula C17H11F3N4OS and a molecular weight of 376.36 g/mol. Its IUPAC name is 3-(phenoxymethyl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(phenoxymethyl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID985623
Molecular FormulaC17H11F3N4OS
Molecular Weight376.36 g/mol
Exact Mass376.06
IUPAC Name3-(phenoxymethyl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFC(F)(F)c1ccccc1-c1nn2c(COc3ccccc3)nnc2s1
InChIInChI=1S/C17H11F3N4OS/c18-17(19,20)13-9-5-4-8-12(13)15-23-24-14(21-22-16(24)26-15)10-25-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyFYZNYLCUKOIIPP-UHFFFAOYSA-N
XLogP4.45
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-methylphenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 937893
6-(4-chlorophenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 931850
6-(3,4-dimethoxyphenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663147
6-cyclohexyl-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850485
3-[[2-tert-butyl-4-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]phenoxy]methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 10886489
3-[(4-methylphenoxy)methyl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 14416661
3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71304885
3-(5-methyl-1-phenylpyrazol-4-yl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985774
3-[(4-methylphenoxy)methyl]-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25020888
4-[[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]benzamide
CID 143921086
6-(2-ethoxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2986008
3-[(4-chlorophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2986025

Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(phenoxymethyl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 985623) is 3-(phenoxymethyl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(phenoxymethyl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(phenoxymethyl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is FC(F)(F)c1ccccc1-c1nn2c(COc3ccccc3)nnc2s1.
What is the InChIKey of 3-(phenoxymethyl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is FYZNYLCUKOIIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4OS/c18-17(19,20)13-9-5-4-8-12(13)15-23-24-14(21-22-16(24)26-15)10-25-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 3-(phenoxymethyl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(phenoxymethyl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 376.36 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 985623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).