2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide

C16H23N5OS — CID 3589665

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
SMILESCc1cc(C)n2c(SCC(=O)NC3CCCCC3C)nnc2n1
InChIInChI=1S/C16H23N5OS/c1-10-6-4-5-7-13(10)18-14(22)9-23-16-20-19-15-17-11(2)8-12(3)21(15)16/h8,10,13H,4-7,9H2,1-3H3,(H,18,22)
InChIKeyGJHYVPYFLCWEFI-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.53
Rot. Bonds4

About 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide (PubChem CID 3589665) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
PubChem CID3589665
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
SMILESCc1cc(C)n2c(SCC(=O)NC3CCCCC3C)nnc2n1
InChIInChI=1S/C16H23N5OS/c1-10-6-4-5-7-13(10)18-14(22)9-23-16-20-19-15-17-11(2)8-12(3)21(15)16/h8,10,13H,4-7,9H2,1-3H3,(H,18,22)
InChIKeyGJHYVPYFLCWEFI-UHFFFAOYSA-N
XLogP2.53
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
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-(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-ylsulfanyl)-N-cyclohexyl-acetamide
CID 24792337
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2587038
N-(1-Cyanocyclohexyl)-2-((5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)propanamide
CID 4884871
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
N-cyclohexyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-methylpropanamide
CID 3930518
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3974401

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide (CID 3589665) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide is Cc1cc(C)n2c(SCC(=O)NC3CCCCC3C)nnc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide?
The InChIKey is GJHYVPYFLCWEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-10-6-4-5-7-13(10)18-14(22)9-23-16-20-19-15-17-11(2)8-12(3)21(15)16/h8,10,13H,4-7,9H2,1-3H3,(H,18,22).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide has a molecular weight of 333.46 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 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]-N-(2-methylcyclohexyl)acetamide is sourced from PubChem (CID 3589665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).