5-(pyrimidin-2-ylsulfanylmethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C11H7F3N6OS — CID 17168502

IUPAC5-(pyrimidin-2-ylsulfanylmethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2ncccn2)nc2nc(C(F)(F)F)[nH]n12
InChIInChI=1S/C11H7F3N6OS/c12-11(13,14)8-18-9-17-6(4-7(21)20(9)19-8)5-22-10-15-2-1-3-16-10/h1-4H,5H2,(H,17,18,19)
InChIKeyITJFOKKQVPWBNF-UHFFFAOYSA-N
MW328.28 g/mol
LogP1.52
Rot. Bonds3

About 5-(pyrimidin-2-ylsulfanylmethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(pyrimidin-2-ylsulfanylmethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 17168502) has the molecular formula C11H7F3N6OS and a molecular weight of 328.28 g/mol. Its IUPAC name is 5-(pyrimidin-2-ylsulfanylmethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(pyrimidin-2-ylsulfanylmethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID17168502
Molecular FormulaC11H7F3N6OS
Molecular Weight328.28 g/mol
Exact Mass328.04
IUPAC Name5-(pyrimidin-2-ylsulfanylmethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2ncccn2)nc2nc(C(F)(F)F)[nH]n12
InChIInChI=1S/C11H7F3N6OS/c12-11(13,14)8-18-9-17-6(4-7(21)20(9)19-8)5-22-10-15-2-1-3-16-10/h1-4H,5H2,(H,17,18,19)
InChIKeyITJFOKKQVPWBNF-UHFFFAOYSA-N
XLogP1.52
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(pyrimidin-2-ylsulfanylmethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(pyrimidin-2-ylsulfanylmethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 17168502) is 5-(pyrimidin-2-ylsulfanylmethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(pyrimidin-2-ylsulfanylmethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(pyrimidin-2-ylsulfanylmethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CSc2ncccn2)nc2nc(C(F)(F)F)[nH]n12.
What is the InChIKey of 5-(pyrimidin-2-ylsulfanylmethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ITJFOKKQVPWBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N6OS/c12-11(13,14)8-18-9-17-6(4-7(21)20(9)19-8)5-22-10-15-2-1-3-16-10/h1-4H,5H2,(H,17,18,19).
What are the key properties of 5-(pyrimidin-2-ylsulfanylmethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(pyrimidin-2-ylsulfanylmethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 328.28 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyrimidin-2-ylsulfanylmethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 17168502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).