2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

C16H24N6OS — CID 652482

IUPAC2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCCc1c(C)nc(N)n2c(SCC(=O)N3CCC(C)CC3)nnc12
InChIInChI=1S/C16H24N6OS/c1-4-12-11(3)18-15(17)22-14(12)19-20-16(22)24-9-13(23)21-7-5-10(2)6-8-21/h10H,4-9H2,1-3H3,(H2,17,18)
InChIKeyKNUZHOMYRODALL-UHFFFAOYSA-N
MW348.48 g/mol
LogP1.93
Rot. Bonds4

About 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 652482) has the molecular formula C16H24N6OS and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID652482
Molecular FormulaC16H24N6OS
Molecular Weight348.48 g/mol
Exact Mass348.17
IUPAC Name2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCCc1c(C)nc(N)n2c(SCC(=O)N3CCC(C)CC3)nnc12
InChIInChI=1S/C16H24N6OS/c1-4-12-11(3)18-15(17)22-14(12)19-20-16(22)24-9-13(23)21-7-5-10(2)6-8-21/h10H,4-9H2,1-3H3,(H2,17,18)
InChIKeyKNUZHOMYRODALL-UHFFFAOYSA-N
XLogP1.93
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-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)-N-cyclohexyl-acetamide
CID 24792338
2-(5-Amino-7-propyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-ylsulfanyl)-N-cyclohexyl-N-methyl-acetamide
CID 24792743
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 2510869
2-(5-Amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-ylsulfanyl)-1-(3-methyl-piperidin-1-yl)-ethanone
CID 655153
2-[(5-Amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 1434069
2-[(5-Amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 1434129
N-(2,2,2-trifluoroethyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 45825581
2-(5,7-Dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 46523749
2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide
CID 1434096

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 652482) is 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is CCc1c(C)nc(N)n2c(SCC(=O)N3CCC(C)CC3)nnc12.
What is the InChIKey of 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is KNUZHOMYRODALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6OS/c1-4-12-11(3)18-15(17)22-14(12)19-20-16(22)24-9-13(23)21-7-5-10(2)6-8-21/h10H,4-9H2,1-3H3,(H2,17,18).
What are the key properties of 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 348.48 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 652482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).