2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone

C15H21N5OS — CID 3974401

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCc1cc(C)n2nc(SCC(=O)N3CCCCC3C)nc2n1
InChIInChI=1S/C15H21N5OS/c1-10-8-12(3)20-14(16-10)17-15(18-20)22-9-13(21)19-7-5-4-6-11(19)2/h8,11H,4-7,9H2,1-3H3
InChIKeyYBRYFHZKRRKWDU-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.23
Rot. Bonds3

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 3974401) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID3974401
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCc1cc(C)n2nc(SCC(=O)N3CCCCC3C)nc2n1
InChIInChI=1S/C15H21N5OS/c1-10-8-12(3)20-14(16-10)17-15(18-20)22-9-13(21)19-7-5-4-6-11(19)2/h8,11H,4-7,9H2,1-3H3
InChIKeyYBRYFHZKRRKWDU-UHFFFAOYSA-N
XLogP2.23
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (CID 3974401) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is Cc1cc(C)n2nc(SCC(=O)N3CCCCC3C)nc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is YBRYFHZKRRKWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-10-8-12(3)20-14(16-10)17-15(18-20)22-9-13(21)19-7-5-4-6-11(19)2/h8,11H,4-7,9H2,1-3H3.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 319.43 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3974401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).