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

C18H24N4OS — CID 2668158

IUPAC2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCCc1ccc(-c2nc(SCC(=O)N3CCCC[C@@H]3C)n[nH]2)cc1
InChIInChI=1S/C18H24N4OS/c1-3-14-7-9-15(10-8-14)17-19-18(21-20-17)24-12-16(23)22-11-5-4-6-13(22)2/h7-10,13H,3-6,11-12H2,1-2H3,(H,19,20,21)/t13-/m0/s1
InChIKeyZIDRUJMIALCNLV-ZDUSSCGKSA-N
MW344.48 g/mol
LogP3.53
Rot. Bonds5

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

2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (PubChem CID 2668158) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
PubChem CID2668158
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCCc1ccc(-c2nc(SCC(=O)N3CCCC[C@@H]3C)n[nH]2)cc1
InChIInChI=1S/C18H24N4OS/c1-3-14-7-9-15(10-8-14)17-19-18(21-20-17)24-12-16(23)22-11-5-4-6-13(22)2/h7-10,13H,3-6,11-12H2,1-2H3,(H,19,20,21)/t13-/m0/s1
InChIKeyZIDRUJMIALCNLV-ZDUSSCGKSA-N
XLogP3.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7538389
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 11907695
1-(2-ethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18078947
1-(2-methylpiperidin-1-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 18134239
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2668209
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 4809879
3-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one
CID 8879594
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-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 17441890
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2668191
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 4826240
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4644165

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (CID 2668158) is 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is CCc1ccc(-c2nc(SCC(=O)N3CCCC[C@@H]3C)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is ZIDRUJMIALCNLV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-3-14-7-9-15(10-8-14)17-19-18(21-20-17)24-12-16(23)22-11-5-4-6-13(22)2/h7-10,13H,3-6,11-12H2,1-2H3,(H,19,20,21)/t13-/m0/s1.
What are the key properties of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 344.48 g/mol, XLogP of 3.53, 5 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-[(2S)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 2668158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).