6-(2-hydroxyethyl)-7-methyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C9H8F3N3O2S — CID 82626694

IUPAC6-(2-hydroxyethyl)-7-methyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc2sc(C(F)(F)F)nn2c(=O)c1CCO
InChIInChI=1S/C9H8F3N3O2S/c1-4-5(2-3-16)6(17)15-8(13-4)18-7(14-15)9(10,11)12/h16H,2-3H2,1H3
InChIKeyXGVFOWANZRPHAB-UHFFFAOYSA-N
MW279.24 g/mol
LogP1.01
Rot. Bonds2

About 6-(2-hydroxyethyl)-7-methyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

6-(2-hydroxyethyl)-7-methyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 82626694) has the molecular formula C9H8F3N3O2S and a molecular weight of 279.24 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-7-methyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-7-methyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID82626694
Molecular FormulaC9H8F3N3O2S
Molecular Weight279.24 g/mol
Exact Mass279.03
IUPAC Name6-(2-hydroxyethyl)-7-methyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc2sc(C(F)(F)F)nn2c(=O)c1CCO
InChIInChI=1S/C9H8F3N3O2S/c1-4-5(2-3-16)6(17)15-8(13-4)18-7(14-15)9(10,11)12/h16H,2-3H2,1H3
InChIKeyXGVFOWANZRPHAB-UHFFFAOYSA-N
XLogP1.01
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethyl)-7-methyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-(2-hydroxyethyl)-7-methyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 82626694) is 6-(2-hydroxyethyl)-7-methyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-(2-hydroxyethyl)-7-methyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-(2-hydroxyethyl)-7-methyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nc2sc(C(F)(F)F)nn2c(=O)c1CCO.
What is the InChIKey of 6-(2-hydroxyethyl)-7-methyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XGVFOWANZRPHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O2S/c1-4-5(2-3-16)6(17)15-8(13-4)18-7(14-15)9(10,11)12/h16H,2-3H2,1H3.
What are the key properties of 6-(2-hydroxyethyl)-7-methyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
6-(2-hydroxyethyl)-7-methyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 279.24 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-7-methyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 82626694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).