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

C17H22N4OS — CID 17455132

IUPAC1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C17H22N4OS/c1-13-18-17(20-19-13)23-12-16(22)21-9-7-15(8-10-21)11-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3,(H,18,19,20)
InChIKeyWOSSOXAXFZXKQX-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.69
Rot. Bonds5

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

1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 17455132) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID17455132
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C17H22N4OS/c1-13-18-17(20-19-13)23-12-16(22)21-9-7-15(8-10-21)11-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3,(H,18,19,20)
InChIKeyWOSSOXAXFZXKQX-UHFFFAOYSA-N
XLogP2.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4566190
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CID 40809104
1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
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1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 133130299
1-(4-benzylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 8706744
1-(4-benzylpiperazin-1-yl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
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CID 78760913
1-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 55308953
1-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 97128087
1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 5031890
(4-benzylpiperidin-1-yl)-(4,5-dimethyl-1H-pyrazol-3-yl)methanone
CID 110855772
1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 17455132) is 1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)n[nH]1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is WOSSOXAXFZXKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-13-18-17(20-19-13)23-12-16(22)21-9-7-15(8-10-21)11-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3,(H,18,19,20).
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 330.46 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 17455132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).