1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone

C13H17N5OS — CID 134015615

IUPAC1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
SMILESCSc1nc2nc(C)c(CC(=O)N3CCC3)c(C)n2n1
InChIInChI=1S/C13H17N5OS/c1-8-10(7-11(19)17-5-4-6-17)9(2)18-12(14-8)15-13(16-18)20-3/h4-7H2,1-3H3
InChIKeyGHLGTVQJSVTOSL-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.24
Rot. Bonds3

About 1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone

1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone (PubChem CID 134015615) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
PubChem CID134015615
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
SMILESCSc1nc2nc(C)c(CC(=O)N3CCC3)c(C)n2n1
InChIInChI=1S/C13H17N5OS/c1-8-10(7-11(19)17-5-4-6-17)9(2)18-12(14-8)15-13(16-18)20-3/h4-7H2,1-3H3
InChIKeyGHLGTVQJSVTOSL-UHFFFAOYSA-N
XLogP1.24
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 55885951
ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 30764762
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823803
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(azepan-1-yl)ethanone
CID 18108146
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 30337194
N-[1-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]piperidin-4-yl]-4-fluorobenzamide
CID 32512779
1-(2,3-dihydroindol-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 17411354
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 55589089
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-pentan-3-ylacetamide
CID 17411353
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 55925202
1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 50750374
1-(azepan-1-yl)-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 50750167

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone (CID 134015615) is 1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone is CSc1nc2nc(C)c(CC(=O)N3CCC3)c(C)n2n1.
What is the InChIKey of 1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?
The InChIKey is GHLGTVQJSVTOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-8-10(7-11(19)17-5-4-6-17)9(2)18-12(14-8)15-13(16-18)20-3/h4-7H2,1-3H3.
What are the key properties of 1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?
1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone has a molecular weight of 291.38 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone is sourced from PubChem (CID 134015615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).