5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C13H11F3N6OS — CID 17168503

IUPAC5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(C)nc(SCc2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)n1
InChIInChI=1S/C13H11F3N6OS/c1-6-3-7(2)18-12(17-6)24-5-8-4-9(23)22-11(19-8)20-10(21-22)13(14,15)16/h3-4H,5H2,1-2H3,(H,19,20,21)
InChIKeyMZNDEXSFVSBDEV-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.14
Rot. Bonds3

About 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 17168503) has the molecular formula C13H11F3N6OS and a molecular weight of 356.33 g/mol. Its IUPAC name is 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID17168503
Molecular FormulaC13H11F3N6OS
Molecular Weight356.33 g/mol
Exact Mass356.07
IUPAC Name5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(C)nc(SCc2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)n1
InChIInChI=1S/C13H11F3N6OS/c1-6-3-7(2)18-12(17-6)24-5-8-4-9(23)22-11(19-8)20-10(21-22)13(14,15)16/h3-4H,5H2,1-2H3,(H,19,20,21)
InChIKeyMZNDEXSFVSBDEV-UHFFFAOYSA-N
XLogP2.14
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 17168503) is 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(C)nc(SCc2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)n1.
What is the InChIKey of 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MZNDEXSFVSBDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N6OS/c1-6-3-7(2)18-12(17-6)24-5-8-4-9(23)22-11(19-8)20-10(21-22)13(14,15)16/h3-4H,5H2,1-2H3,(H,19,20,21).
What are the key properties of 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 356.33 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 17168503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).