1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C12H20N4OS — CID 78763785

IUPAC1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCC1CCCCN1C(=O)CSc1nncn1C
InChIInChI=1S/C12H20N4OS/c1-3-10-6-4-5-7-16(10)11(17)8-18-12-14-13-9-15(12)2/h9-10H,3-8H2,1-2H3
InChIKeyIMBDFDHWMUZEJX-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.70
Rot. Bonds4

About 1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 78763785) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID78763785
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCC1CCCCN1C(=O)CSc1nncn1C
InChIInChI=1S/C12H20N4OS/c1-3-10-6-4-5-7-16(10)11(17)8-18-12-14-13-9-15(12)2/h9-10H,3-8H2,1-2H3
InChIKeyIMBDFDHWMUZEJX-UHFFFAOYSA-N
XLogP1.70
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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)sulfonyl]ethanone
CID 47217764
1-[2-(hydroxymethyl)piperidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 43421100
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2962917
1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 2452392
2-(4-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 43299054
1-[(2S)-2-ethylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 51916299
2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33335707
8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione
CID 7116813
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 23965731
1-[(2S)-2-ethylpiperidin-1-yl]-2-[(4-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1456361

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 78763785) is 1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCC1CCCCN1C(=O)CSc1nncn1C.
What is the InChIKey of 1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is IMBDFDHWMUZEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-3-10-6-4-5-7-16(10)11(17)8-18-12-14-13-9-15(12)2/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 268.39 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 78763785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).