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

C11H5F3N4OS — CID 2754695

IUPACphenyl-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone
SMILESO=C(c1ccccc1)c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C11H5F3N4OS/c12-11(13,14)9-15-16-10-18(9)17-8(20-10)7(19)6-4-2-1-3-5-6/h1-5H
InChIKeyBSPKFTVUMSMHTC-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.44
Rot. Bonds2

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

phenyl-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone (PubChem CID 2754695) has the molecular formula C11H5F3N4OS and a molecular weight of 298.25 g/mol. Its IUPAC name is phenyl-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone.

Molecular Properties

Compound Namephenyl-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone
PubChem CID2754695
Molecular FormulaC11H5F3N4OS
Molecular Weight298.25 g/mol
Exact Mass298.01
IUPAC Namephenyl-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone
SMILESO=C(c1ccccc1)c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C11H5F3N4OS/c12-11(13,14)9-15-16-10-18(9)17-8(20-10)7(19)6-4-2-1-3-5-6/h1-5H
InChIKeyBSPKFTVUMSMHTC-UHFFFAOYSA-N
XLogP2.44
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of phenyl-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone?
The IUPAC name of phenyl-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone (CID 2754695) is phenyl-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone.
What is the SMILES notation for phenyl-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone?
The canonical SMILES for phenyl-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone is O=C(c1ccccc1)c1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of phenyl-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone?
The InChIKey is BSPKFTVUMSMHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N4OS/c12-11(13,14)9-15-16-10-18(9)17-8(20-10)7(19)6-4-2-1-3-5-6/h1-5H.
What are the key properties of phenyl-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone?
phenyl-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone has a molecular weight of 298.25 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanone is sourced from PubChem (CID 2754695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).