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

C14H20N6OS — CID 1434129

IUPAC2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCc1cc2nnc(SCC(=O)N3CCC(C)CC3)n2c(N)n1
InChIInChI=1S/C14H20N6OS/c1-9-3-5-19(6-4-9)12(21)8-22-14-18-17-11-7-10(2)16-13(15)20(11)14/h7,9H,3-6,8H2,1-2H3,(H2,15,16)
InChIKeyRCVHQCSDHIXWFJ-UHFFFAOYSA-N
MW320.42 g/mol
LogP1.37
Rot. Bonds3

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

2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 1434129) has the molecular formula C14H20N6OS and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-[(5-amino-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-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID1434129
Molecular FormulaC14H20N6OS
Molecular Weight320.42 g/mol
Exact Mass320.14
IUPAC Name2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCc1cc2nnc(SCC(=O)N3CCC(C)CC3)n2c(N)n1
InChIInChI=1S/C14H20N6OS/c1-9-3-5-19(6-4-9)12(21)8-22-14-18-17-11-7-10(2)16-13(15)20(11)14/h7,9H,3-6,8H2,1-2H3,(H2,15,16)
InChIKeyRCVHQCSDHIXWFJ-UHFFFAOYSA-N
XLogP1.37
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.37
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-[(5,7-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-ylsulfanyl)-N-cyclohexyl-acetamide
CID 24792337
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-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-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3974401
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 4085012

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-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-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 1434129) is 2-[(5-amino-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-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-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is Cc1cc2nnc(SCC(=O)N3CCC(C)CC3)n2c(N)n1.
What is the InChIKey of 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is RCVHQCSDHIXWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6OS/c1-9-3-5-19(6-4-9)12(21)8-22-14-18-17-11-7-10(2)16-13(15)20(11)14/h7,9H,3-6,8H2,1-2H3,(H2,15,16).
What are the key properties of 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 320.42 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 1434129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).