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

C12H9F3N6OS — CID 4896216

IUPAC5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccnc(SCc2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)n1
InChIInChI=1S/C12H9F3N6OS/c1-6-2-3-16-11(17-6)23-5-7-4-8(22)21-10(18-7)19-9(20-21)12(13,14)15/h2-4H,5H2,1H3,(H,18,19,20)
InChIKeyWMZIHLXXRJNBHY-UHFFFAOYSA-N
MW342.31 g/mol
LogP1.83
Rot. Bonds3

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

5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 4896216) has the molecular formula C12H9F3N6OS and a molecular weight of 342.31 g/mol. Its IUPAC name is 5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID4896216
Molecular FormulaC12H9F3N6OS
Molecular Weight342.31 g/mol
Exact Mass342.05
IUPAC Name5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccnc(SCc2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)n1
InChIInChI=1S/C12H9F3N6OS/c1-6-2-3-16-11(17-6)23-5-7-4-8(22)21-10(18-7)19-9(20-21)12(13,14)15/h2-4H,5H2,1H3,(H,18,19,20)
InChIKeyWMZIHLXXRJNBHY-UHFFFAOYSA-N
XLogP1.83
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158504
N-(6-methyl-7-oxo-7H-thiazolo[3,2-b][1,2,4]triazin-3-yl)-2-((4-methylpyrimidin-2-yl)thio)acetamide
CID 42569151
2-Methyl-5-{[(4-methylpyrimidin-2-yl)sulfanyl]methyl}[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 3162791
2-[2-(4,4-difluorobut-3-enylsulfanyl)pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-one
CID 58641804
3-Methyl-1-(4-trifluoromethyl-2-pyrimidyl)-3-pyrazolin-5-one
CID 69007872
1-[4-(Methylthio)-2-pyrimidinyl]-3-(trifluoromethyl)-1H-pyrazol-5-ol
CID 16751921
5-(pyrimidin-2-ylsulfanylmethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 17168502
5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 17168503
7-[[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 18158516
N-carbamoyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 18158533
2-[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 18158535
2-[[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 18158561

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 4896216) is 5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1ccnc(SCc2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)n1.
What is the InChIKey of 5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WMZIHLXXRJNBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N6OS/c1-6-2-3-16-11(17-6)23-5-7-4-8(22)21-10(18-7)19-9(20-21)12(13,14)15/h2-4H,5H2,1H3,(H,18,19,20).
What are the key properties of 5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 342.31 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 4896216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).