5-methyl-2-methylsulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C12H11F3N6OS — CID 118594829

IUPAC5-methyl-2-methylsulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1nc2n(Cn3ccc(C(F)(F)F)n3)c(C)cc(=O)n2n1
InChIInChI=1S/C12H11F3N6OS/c1-7-5-9(22)21-11(16-10(18-21)23-2)20(7)6-19-4-3-8(17-19)12(13,14)15/h3-5H,6H2,1-2H3
InChIKeyGAMZQIWXVKQHDW-UHFFFAOYSA-N
MW344.32 g/mol
LogP1.64
Rot. Bonds3

About 5-methyl-2-methylsulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-methyl-2-methylsulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594829) has the molecular formula C12H11F3N6OS and a molecular weight of 344.32 g/mol. Its IUPAC name is 5-methyl-2-methylsulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-2-methylsulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118594829
Molecular FormulaC12H11F3N6OS
Molecular Weight344.32 g/mol
Exact Mass344.07
IUPAC Name5-methyl-2-methylsulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1nc2n(Cn3ccc(C(F)(F)F)n3)c(C)cc(=O)n2n1
InChIInChI=1S/C12H11F3N6OS/c1-7-5-9(22)21-11(16-10(18-21)23-2)20(7)6-19-4-3-8(17-19)12(13,14)15/h3-5H,6H2,1-2H3
InChIKeyGAMZQIWXVKQHDW-UHFFFAOYSA-N
XLogP1.64
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-methylsulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-2-methylsulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118594829) is 5-methyl-2-methylsulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-2-methylsulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-2-methylsulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CSc1nc2n(Cn3ccc(C(F)(F)F)n3)c(C)cc(=O)n2n1.
What is the InChIKey of 5-methyl-2-methylsulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GAMZQIWXVKQHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N6OS/c1-7-5-9(22)21-11(16-10(18-21)23-2)20(7)6-19-4-3-8(17-19)12(13,14)15/h3-5H,6H2,1-2H3.
What are the key properties of 5-methyl-2-methylsulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-methyl-2-methylsulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 344.32 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-methylsulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).