2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone

C19H26N4OS — CID 7538389

IUPAC2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
SMILESCCc1ccc(-c2nc(SCC(=O)N3CCCC[C@H]3CC)n[nH]2)cc1
InChIInChI=1S/C19H26N4OS/c1-3-14-8-10-15(11-9-14)18-20-19(22-21-18)25-13-17(24)23-12-6-5-7-16(23)4-2/h8-11,16H,3-7,12-13H2,1-2H3,(H,20,21,22)/t16-/m1/s1
InChIKeyJANXNCFFDUNAAN-MRXNPFEDSA-N
MW358.51 g/mol
LogP3.92
Rot. Bonds6

About 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone

2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone (PubChem CID 7538389) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
PubChem CID7538389
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
SMILESCCc1ccc(-c2nc(SCC(=O)N3CCCC[C@H]3CC)n[nH]2)cc1
InChIInChI=1S/C19H26N4OS/c1-3-14-8-10-15(11-9-14)18-20-19(22-21-18)25-13-17(24)23-12-6-5-7-16(23)4-2/h8-11,16H,3-7,12-13H2,1-2H3,(H,20,21,22)/t16-/m1/s1
InChIKeyJANXNCFFDUNAAN-MRXNPFEDSA-N
XLogP3.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

1-(2-ethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18078947
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2668158
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 11907695
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2668209
3-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one
CID 8879594
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2668191
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 17441890
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 4826240
1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 40663109
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 7914299
ethyl 1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 7818661

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone (CID 7538389) is 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone is CCc1ccc(-c2nc(SCC(=O)N3CCCC[C@H]3CC)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone?
The InChIKey is JANXNCFFDUNAAN-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-3-14-8-10-15(11-9-14)18-20-19(22-21-18)25-13-17(24)23-12-6-5-7-16(23)4-2/h8-11,16H,3-7,12-13H2,1-2H3,(H,20,21,22)/t16-/m1/s1.
What are the key properties of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone?
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone has a molecular weight of 358.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 7538389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).