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

C10H5F3N4O2S — CID 136991425

IUPAC3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-diol
SMILESOc1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1O
InChIInChI=1S/C10H5F3N4O2S/c11-10(12,13)8-14-15-9-17(8)16-7(20-9)4-2-1-3-5(18)6(4)19/h1-3,18-19H
InChIKeyZAHCPZUXPCGEAN-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.28
Rot. Bonds1

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

3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-diol (PubChem CID 136991425) has the molecular formula C10H5F3N4O2S and a molecular weight of 302.24 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-diol
PubChem CID136991425
Molecular FormulaC10H5F3N4O2S
Molecular Weight302.24 g/mol
Exact Mass302.01
IUPAC Name3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-diol
SMILESOc1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1O
InChIInChI=1S/C10H5F3N4O2S/c11-10(12,13)8-14-15-9-17(8)16-7(20-9)4-2-1-3-5(18)6(4)19/h1-3,18-19H
InChIKeyZAHCPZUXPCGEAN-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol
CID 136903903
5-methyl-2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 136991416
2-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 82048281
3-fluoro-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 136751648
6-(2-ethoxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2986008
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-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 19616122
3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde
CID 95909496
6-(2-chloro-5-pyrazol-1-ylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 51054156
6-(5-methyl-1-phenylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985779
2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluorophenol
CID 136789814

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-diol?
The IUPAC name of 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-diol (CID 136991425) is 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-diol.
What is the SMILES notation for 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-diol?
The canonical SMILES for 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-diol is Oc1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1O.
What is the InChIKey of 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-diol?
The InChIKey is ZAHCPZUXPCGEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N4O2S/c11-10(12,13)8-14-15-9-17(8)16-7(20-9)4-2-1-3-5(18)6(4)19/h1-3,18-19H.
What are the key properties of 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-diol?
3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-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 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-diol is sourced from PubChem (CID 136991425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).