1-(2-methylpiperidin-1-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C13H22N4OS — CID 18134239

IUPAC1-(2-methylpiperidin-1-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCc1nc(SCC(=O)N2CCCCC2C)n[nH]1
InChIInChI=1S/C13H22N4OS/c1-3-6-11-14-13(16-15-11)19-9-12(18)17-8-5-4-7-10(17)2/h10H,3-9H2,1-2H3,(H,14,15,16)
InChIKeyJGCNJLDVFOVOSE-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.25
Rot. Bonds5

About 1-(2-methylpiperidin-1-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(2-methylpiperidin-1-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 18134239) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(2-methylpiperidin-1-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-methylpiperidin-1-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID18134239
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name1-(2-methylpiperidin-1-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCc1nc(SCC(=O)N2CCCCC2C)n[nH]1
InChIInChI=1S/C13H22N4OS/c1-3-6-11-14-13(16-15-11)19-9-12(18)17-8-5-4-7-10(17)2/h10H,3-9H2,1-2H3,(H,14,15,16)
InChIKeyJGCNJLDVFOVOSE-UHFFFAOYSA-N
XLogP2.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-methylpiperidin-1-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 4809879
1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 94500914
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2668158
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 7571457
1-(azepan-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 51318016
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2084912
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 42410974
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3974401
1-(2-methylpiperidin-1-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 47095958
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 24651929
1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 133115602
2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3212509

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperidin-1-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2-methylpiperidin-1-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 18134239) is 1-(2-methylpiperidin-1-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2-methylpiperidin-1-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2-methylpiperidin-1-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCCc1nc(SCC(=O)N2CCCCC2C)n[nH]1.
What is the InChIKey of 1-(2-methylpiperidin-1-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is JGCNJLDVFOVOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-3-6-11-14-13(16-15-11)19-9-12(18)17-8-5-4-7-10(17)2/h10H,3-9H2,1-2H3,(H,14,15,16).
What are the key properties of 1-(2-methylpiperidin-1-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2-methylpiperidin-1-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 282.41 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperidin-1-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 18134239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).