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

C11H6F3N5OS — CID 95909484

IUPAC4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
SMILESNC(=O)c1ccc(-c2nn3c(C(F)(F)F)nnc3s2)cc1
InChIInChI=1S/C11H6F3N5OS/c12-11(13,14)9-16-17-10-19(9)18-8(21-10)6-3-1-5(2-4-6)7(15)20/h1-4H,(H2,15,20)
InChIKeyPYRSJHRPXHVTOD-UHFFFAOYSA-N
MW313.26 g/mol
LogP1.97
Rot. Bonds2

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

4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide (PubChem CID 95909484) has the molecular formula C11H6F3N5OS and a molecular weight of 313.26 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
PubChem CID95909484
Molecular FormulaC11H6F3N5OS
Molecular Weight313.26 g/mol
Exact Mass313.02
IUPAC Name4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
SMILESNC(=O)c1ccc(-c2nn3c(C(F)(F)F)nnc3s2)cc1
InChIInChI=1S/C11H6F3N5OS/c12-11(13,14)9-16-17-10-19(9)18-8(21-10)6-3-1-5(2-4-6)7(15)20/h1-4H,(H2,15,20)
InChIKeyPYRSJHRPXHVTOD-UHFFFAOYSA-N
XLogP1.97
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]benzamide?
The IUPAC name of 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide (CID 95909484) is 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide.
What is the SMILES notation for 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
The canonical SMILES for 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide is NC(=O)c1ccc(-c2nn3c(C(F)(F)F)nnc3s2)cc1.
What is the InChIKey of 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
The InChIKey is PYRSJHRPXHVTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N5OS/c12-11(13,14)9-16-17-10-19(9)18-8(21-10)6-3-1-5(2-4-6)7(15)20/h1-4H,(H2,15,20).
What are the key properties of 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide has a molecular weight of 313.26 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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]benzamide is sourced from PubChem (CID 95909484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).