2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone

C16H26N4OS — CID 127801756

IUPAC2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)CSc1nnc(C2CCC2)n1C
InChIInChI=1S/C16H26N4OS/c1-3-13-9-4-5-10-20(13)14(21)11-22-16-18-17-15(19(16)2)12-7-6-8-12/h12-13H,3-11H2,1-2H3
InChIKeySCLNYSHIRXJTET-UHFFFAOYSA-N
MW322.48 g/mol
LogP2.97
Rot. Bonds5

About 2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone

2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone (PubChem CID 127801756) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is 2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
PubChem CID127801756
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)CSc1nnc(C2CCC2)n1C
InChIInChI=1S/C16H26N4OS/c1-3-13-9-4-5-10-20(13)14(21)11-22-16-18-17-15(19(16)2)12-7-6-8-12/h12-13H,3-11H2,1-2H3
InChIKeySCLNYSHIRXJTET-UHFFFAOYSA-N
XLogP2.97
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78763785
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 2452392
1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834
2-[4-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9170917
2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride
CID 154904171
8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione
CID 7116813
2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33335707
2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 21373800
N-cyclopentyl-2-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6469328
1-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 17405121
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 2410445
1-(2-ethylpiperidin-1-yl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3185028

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone (CID 127801756) is 2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone is CCC1CCCCN1C(=O)CSc1nnc(C2CCC2)n1C.
What is the InChIKey of 2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone?
The InChIKey is SCLNYSHIRXJTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-3-13-9-4-5-10-20(13)14(21)11-22-16-18-17-15(19(16)2)12-7-6-8-12/h12-13H,3-11H2,1-2H3.
What are the key properties of 2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone?
2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone has a molecular weight of 322.48 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 127801756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).