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

C16H23N5OS — CID 2452392

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@H]1CCCCN1C(=O)CSc1nnc2nc(C)cc(C)n12
InChIInChI=1S/C16H23N5OS/c1-4-13-7-5-6-8-20(13)14(22)10-23-16-19-18-15-17-11(2)9-12(3)21(15)16/h9,13H,4-8,10H2,1-3H3/t13-/m0/s1
InChIKeyNWZVTHXOWNKDCN-ZDUSSCGKSA-N
MW333.46 g/mol
LogP2.62
Rot. Bonds4

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

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone (PubChem CID 2452392) 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]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
PubChem CID2452392
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]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@H]1CCCCN1C(=O)CSc1nnc2nc(C)cc(C)n12
InChIInChI=1S/C16H23N5OS/c1-4-13-7-5-6-8-20(13)14(22)10-23-16-19-18-15-17-11(2)9-12(3)21(15)16/h9,13H,4-8,10H2,1-3H3/t13-/m0/s1
InChIKeyNWZVTHXOWNKDCN-ZDUSSCGKSA-N
XLogP2.62
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 40663109
N-cyclopentyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 1086643
2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 127801756
1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78763785
2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 17453247
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 2410445
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 41081742
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7988741
N'-acetyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetohydrazide
CID 7940292
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 2361363
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]acetamide
CID 7940447
1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834

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-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone (CID 2452392) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-[(2S)-2-ethylpiperidin-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-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone is CC[C@H]1CCCCN1C(=O)CSc1nnc2nc(C)cc(C)n12.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The InChIKey is NWZVTHXOWNKDCN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-4-13-7-5-6-8-20(13)14(22)10-23-16-19-18-15-17-11(2)9-12(3)21(15)16/h9,13H,4-8,10H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone has a molecular weight of 333.46 g/mol, XLogP of 2.62, 4 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-[(2S)-2-ethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 2452392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).