1-(4-methylpiperazin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone

C15H22N6OS — CID 78902862

IUPAC1-(4-methylpiperazin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
SMILESCc1nc2nc(SCC(=O)N3CCN(C)CC3)nn2c(C)c1C
InChIInChI=1S/C15H22N6OS/c1-10-11(2)16-14-17-15(18-21(14)12(10)3)23-9-13(22)20-7-5-19(4)6-8-20/h5-9H2,1-4H3
InChIKeySSPZLKSFZUEQTL-UHFFFAOYSA-N
MW334.45 g/mol
LogP0.92
Rot. Bonds3

About 1-(4-methylpiperazin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone

1-(4-methylpiperazin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone (PubChem CID 78902862) has the molecular formula C15H22N6OS and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
PubChem CID78902862
Molecular FormulaC15H22N6OS
Molecular Weight334.45 g/mol
Exact Mass334.16
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
SMILESCc1nc2nc(SCC(=O)N3CCN(C)CC3)nn2c(C)c1C
InChIInChI=1S/C15H22N6OS/c1-10-11(2)16-14-17-15(18-21(14)12(10)3)23-9-13(22)20-7-5-19(4)6-8-20/h5-9H2,1-4H3
InChIKeySSPZLKSFZUEQTL-UHFFFAOYSA-N
XLogP0.92
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 46482366
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 60519630
N-(methylcarbamoyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 46482446
1-phenothiazin-10-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 55737674
2-methyl-1-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-2-ol
CID 111112356
2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 53239825
2-phenyl-1-pyrrolidin-1-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 55737932
4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 51081457
2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 50750252
1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 134015615
(4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 66499334
N-(2,3-dichlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 55737730

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone (CID 78902862) is 1-(4-methylpiperazin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone is Cc1nc2nc(SCC(=O)N3CCN(C)CC3)nn2c(C)c1C.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?
The InChIKey is SSPZLKSFZUEQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6OS/c1-10-11(2)16-14-17-15(18-21(14)12(10)3)23-9-13(22)20-7-5-19(4)6-8-20/h5-9H2,1-4H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?
1-(4-methylpiperazin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone has a molecular weight of 334.45 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 78902862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).