2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

C15H21N5OS — CID 1086636

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCc1cc(C)n2c(SCC(=O)N3CCC(C)CC3)nnc2n1
InChIInChI=1S/C15H21N5OS/c1-10-4-6-19(7-5-10)13(21)9-22-15-18-17-14-16-11(2)8-12(3)20(14)15/h8,10H,4-7,9H2,1-3H3
InChIKeyYTVRQMAYCKRXLD-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.09
Rot. Bonds3

About 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 1086636) 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[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID1086636
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCc1cc(C)n2c(SCC(=O)N3CCC(C)CC3)nnc2n1
InChIInChI=1S/C15H21N5OS/c1-10-4-6-19(7-5-10)13(21)9-22-15-18-17-14-16-11(2)8-12(3)20(14)15/h8,10H,4-7,9H2,1-3H3
InChIKeyYTVRQMAYCKRXLD-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Acetamide, N-cyclohexyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-
CID 719034
N-cyclohexyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 1457998
1-[2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid
CID 2091868
1-(3,5-Dimethylpiperidin-1-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 3678360
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 4519994
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 4783745
2-[(5-Amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 647204
2-(5-Amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-ylsulfanyl)-1-(4-methyl-piperidin-1-yl)-ethanone
CID 652482
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2587038
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 2998489
5,7-Dimethyl-3-(3-methylbutylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrimidine
CID 2998712
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 3589665

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 1086636) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is Cc1cc(C)n2c(SCC(=O)N3CCC(C)CC3)nnc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is YTVRQMAYCKRXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-10-4-6-19(7-5-10)13(21)9-22-15-18-17-14-16-11(2)8-12(3)20(14)15/h8,10H,4-7,9H2,1-3H3.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 319.43 g/mol, XLogP of 2.09, 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[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 1086636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).