1-[2-(hydroxymethyl)piperidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C13H22N4O2S — CID 43421100

IUPAC1-[2-(hydroxymethyl)piperidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)n1cnnc1SCC(=O)N1CCCCC1CO
InChIInChI=1S/C13H22N4O2S/c1-10(2)17-9-14-15-13(17)20-8-12(19)16-6-4-3-5-11(16)7-18/h9-11,18H,3-8H2,1-2H3
InChIKeyAIFVQOZEOAAHQH-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.32
Rot. Bonds5

About 1-[2-(hydroxymethyl)piperidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[2-(hydroxymethyl)piperidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 43421100) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)piperidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)piperidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID43421100
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name1-[2-(hydroxymethyl)piperidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)n1cnnc1SCC(=O)N1CCCCC1CO
InChIInChI=1S/C13H22N4O2S/c1-10(2)17-9-14-15-13(17)20-8-12(19)16-6-4-3-5-11(16)7-18/h9-11,18H,3-8H2,1-2H3
InChIKeyAIFVQOZEOAAHQH-UHFFFAOYSA-N
XLogP1.32
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-(hydroxymethyl)piperidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

(2R)-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylic acid
CID 79035288
1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylic acid
CID 43132280
(2S)-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 61136696
1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78763785
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 134040170
1-(3-hydroxypiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 43418160
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 80707400
1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 51924021
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 79030516
3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107218054
4-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 63721366
N'-acetyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7675458

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 43421100) is 1-[2-(hydroxymethyl)piperidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)piperidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)piperidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC(C)n1cnnc1SCC(=O)N1CCCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)piperidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is AIFVQOZEOAAHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-10(2)17-9-14-15-13(17)20-8-12(19)16-6-4-3-5-11(16)7-18/h9-11,18H,3-8H2,1-2H3.
What are the key properties of 1-[2-(hydroxymethyl)piperidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[2-(hydroxymethyl)piperidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 298.41 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)piperidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 43421100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).