4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol

C10H5F3N4O2S — CID 136903903

IUPAC4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol
SMILESOc1ccc(-c2nn3c(C(F)(F)F)nnc3s2)c(O)c1
InChIInChI=1S/C10H5F3N4O2S/c11-10(12,13)8-14-15-9-17(8)16-7(20-9)5-2-1-4(18)3-6(5)19/h1-3,18-19H
InChIKeyFEBXFGKHLITNLT-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.28
Rot. Bonds1

About 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol

4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol (PubChem CID 136903903) has the molecular formula C10H5F3N4O2S and a molecular weight of 302.24 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol
PubChem CID136903903
Molecular FormulaC10H5F3N4O2S
Molecular Weight302.24 g/mol
Exact Mass302.01
IUPAC Name4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol
SMILESOc1ccc(-c2nn3c(C(F)(F)F)nnc3s2)c(O)c1
InChIInChI=1S/C10H5F3N4O2S/c11-10(12,13)8-14-15-9-17(8)16-7(20-9)5-2-1-4(18)3-6(5)19/h1-3,18-19H
InChIKeyFEBXFGKHLITNLT-UHFFFAOYSA-N
XLogP2.28
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 136751648
5-methyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 136991416
3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-diol
CID 136991425
2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluorophenol
CID 136789814
2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-chlorophenol
CID 136991453
2-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 82048281
6-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 19616122
6-(3-methylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850279
6-(furan-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 667007
6-(2-ethoxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2986008
4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methylamino]phenol
CID 114352963
3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde
CID 95909496

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol?
The IUPAC name of 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol (CID 136903903) is 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol?
The canonical SMILES for 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol is Oc1ccc(-c2nn3c(C(F)(F)F)nnc3s2)c(O)c1.
What is the InChIKey of 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol?
The InChIKey is FEBXFGKHLITNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N4O2S/c11-10(12,13)8-14-15-9-17(8)16-7(20-9)5-2-1-4(18)3-6(5)19/h1-3,18-19H.
What are the key properties of 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol?
4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol has a molecular weight of 302.24 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol is sourced from PubChem (CID 136903903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).