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

C12H5F6N5OS — CID 10595983

IUPAC3-(trifluoromethyl)-N-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
SMILESO=C(Nc1nn2c(C(F)(F)F)nnc2s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H5F6N5OS/c13-11(14,15)6-3-1-2-5(4-6)7(24)19-9-22-23-8(12(16,17)18)20-21-10(23)25-9/h1-4H,(H,19,22,24)
InChIKeyOOWVRXUSWDTOAJ-UHFFFAOYSA-N
MW381.26 g/mol
LogP3.48
Rot. Bonds2

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

3-(trifluoromethyl)-N-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide (PubChem CID 10595983) has the molecular formula C12H5F6N5OS and a molecular weight of 381.26 g/mol. Its IUPAC name is 3-(trifluoromethyl)-N-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide.

Molecular Properties

Compound Name3-(trifluoromethyl)-N-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
PubChem CID10595983
Molecular FormulaC12H5F6N5OS
Molecular Weight381.26 g/mol
Exact Mass381.01
IUPAC Name3-(trifluoromethyl)-N-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
SMILESO=C(Nc1nn2c(C(F)(F)F)nnc2s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H5F6N5OS/c13-11(14,15)6-3-1-2-5(4-6)7(24)19-9-22-23-8(12(16,17)18)20-21-10(23)25-9/h1-4H,(H,19,22,24)
InChIKeyOOWVRXUSWDTOAJ-UHFFFAOYSA-N
XLogP3.48
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-N-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
The IUPAC name of 3-(trifluoromethyl)-N-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide (CID 10595983) is 3-(trifluoromethyl)-N-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide.
What is the SMILES notation for 3-(trifluoromethyl)-N-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
The canonical SMILES for 3-(trifluoromethyl)-N-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide is O=C(Nc1nn2c(C(F)(F)F)nnc2s1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethyl)-N-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
The InChIKey is OOWVRXUSWDTOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F6N5OS/c13-11(14,15)6-3-1-2-5(4-6)7(24)19-9-22-23-8(12(16,17)18)20-21-10(23)25-9/h1-4H,(H,19,22,24).
What are the key properties of 3-(trifluoromethyl)-N-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
3-(trifluoromethyl)-N-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide has a molecular weight of 381.26 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-N-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide is sourced from PubChem (CID 10595983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).