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

C11H6F3N5OS — CID 91673550

IUPAC2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
SMILESNC(=O)c1ccccc1-c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C11H6F3N5OS/c12-11(13,14)9-16-17-10-19(9)18-8(21-10)6-4-2-1-3-5(6)7(15)20/h1-4H,(H2,15,20)
InChIKeyNKHKTJFQAVHSRY-UHFFFAOYSA-N
MW313.26 g/mol
LogP1.97
Rot. Bonds2

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

2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide (PubChem CID 91673550) has the molecular formula C11H6F3N5OS and a molecular weight of 313.26 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
PubChem CID91673550
Molecular FormulaC11H6F3N5OS
Molecular Weight313.26 g/mol
Exact Mass313.02
IUPAC Name2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
SMILESNC(=O)c1ccccc1-c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C11H6F3N5OS/c12-11(13,14)9-16-17-10-19(9)18-8(21-10)6-4-2-1-3-5(6)7(15)20/h1-4H,(H2,15,20)
InChIKeyNKHKTJFQAVHSRY-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 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
The IUPAC name of 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide (CID 91673550) is 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide.
What is the SMILES notation for 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
The canonical SMILES for 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide is NC(=O)c1ccccc1-c1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
The InChIKey is NKHKTJFQAVHSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N5OS/c12-11(13,14)9-16-17-10-19(9)18-8(21-10)6-4-2-1-3-5(6)7(15)20/h1-4H,(H2,15,20).
What are the key properties of 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
2-[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 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide is sourced from PubChem (CID 91673550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).