1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C17H22N4OS — CID 2348035

IUPAC1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C17H22N4OS/c1-20-13-18-19-17(20)23-12-16(22)21-9-7-15(8-10-21)11-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3
InChIKeyXHCHYXKCXIAXDT-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.39
Rot. Bonds5

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

1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2348035) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2348035
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C17H22N4OS/c1-20-13-18-19-17(20)23-12-16(22)21-9-7-15(8-10-21)11-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3
InChIKeyXHCHYXKCXIAXDT-UHFFFAOYSA-N
XLogP2.39
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2348035) is 1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1cnnc1SCC(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is XHCHYXKCXIAXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-20-13-18-19-17(20)23-12-16(22)21-9-7-15(8-10-21)11-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 330.46 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2348035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).