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

C12H20N4O3S — CID 47217764

IUPAC1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone
SMILESCCC1CCCCN1C(=O)CS(=O)(=O)c1nncn1C
InChIInChI=1S/C12H20N4O3S/c1-3-10-6-4-5-7-16(10)11(17)8-20(18,19)12-14-13-9-15(12)2/h9-10H,3-8H2,1-2H3
InChIKeyFQGWPQVXNLFIRL-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.38
Rot. Bonds4

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

1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone (PubChem CID 47217764) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone.

Molecular Properties

Compound Name1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone
PubChem CID47217764
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone
SMILESCCC1CCCCN1C(=O)CS(=O)(=O)c1nncn1C
InChIInChI=1S/C12H20N4O3S/c1-3-10-6-4-5-7-16(10)11(17)8-20(18,19)12-14-13-9-15(12)2/h9-10H,3-8H2,1-2H3
InChIKeyFQGWPQVXNLFIRL-UHFFFAOYSA-N
XLogP0.38
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78763785
1-(2-ethylpiperidin-1-yl)-2-quinolin-2-ylsulfonylethanone
CID 51119073
1-(2-ethylpiperidin-1-yl)-2-(pyrimidin-2-ylmethylsulfonyl)ethanone
CID 167772224
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834
3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 110416123
2-chloro-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7628883
1-(2-ethylpiperidin-1-yl)-2-[(2-fluorophenyl)methylsulfonyl]ethanone
CID 86989421
2-bromo-1-(2-ethylazepan-1-yl)-2-methylpropan-1-one
CID 114329119
3-(2-ethylpiperidin-1-yl)-3-oxopropanethioamide
CID 43266603
3-cyclohexyl-1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 890408
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 7500791

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone?
The IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone (CID 47217764) is 1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone.
What is the SMILES notation for 1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone?
The canonical SMILES for 1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone is CCC1CCCCN1C(=O)CS(=O)(=O)c1nncn1C.
What is the InChIKey of 1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone?
The InChIKey is FQGWPQVXNLFIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-3-10-6-4-5-7-16(10)11(17)8-20(18,19)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)sulfonyl]ethanone?
1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone has a molecular weight of 300.38 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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)sulfonyl]ethanone is sourced from PubChem (CID 47217764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).