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

C24H28N4O2S — CID 3138822

IUPAC2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCCCC2C)cc1
InChIInChI=1S/C24H28N4O2S/c1-18-8-6-7-15-27(18)23(29)17-31-24-26-25-22(16-19-9-4-3-5-10-19)28(24)20-11-13-21(30-2)14-12-20/h3-5,9-14,18H,6-8,15-17H2,1-2H3
InChIKeyGRFFSYBEBWAHLX-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.36
Rot. Bonds7

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

2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 3138822) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID3138822
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCCCC2C)cc1
InChIInChI=1S/C24H28N4O2S/c1-18-8-6-7-15-27(18)23(29)17-31-24-26-25-22(16-19-9-4-3-5-10-19)28(24)20-11-13-21(30-2)14-12-20/h3-5,9-14,18H,6-8,15-17H2,1-2H3
InChIKeyGRFFSYBEBWAHLX-UHFFFAOYSA-N
XLogP4.36
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 51482479
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 3167279
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7471910
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1132086
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7098258
2-[[5-benzyl-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 126113249
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1156444
[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 1199776
2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 11837027
2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 78791464
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2549932
4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one
CID 3657542

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (CID 3138822) is 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCCCC2C)cc1.
What is the InChIKey of 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is GRFFSYBEBWAHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-18-8-6-7-15-27(18)23(29)17-31-24-26-25-22(16-19-9-4-3-5-10-19)28(24)20-11-13-21(30-2)14-12-20/h3-5,9-14,18H,6-8,15-17H2,1-2H3.
What are the key properties of 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 436.58 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3138822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).