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

C22H24N4OS — CID 4566190

IUPAC1-(4-benzylpiperidin-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H24N4OS/c27-20(16-28-22-23-21(24-25-22)19-9-5-2-6-10-19)26-13-11-18(12-14-26)15-17-7-3-1-4-8-17/h1-10,18H,11-16H2,(H,23,24,25)
InChIKeyPIJYBTNLNBPUSC-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.05
Rot. Bonds6

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

1-(4-benzylpiperidin-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 4566190) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID4566190
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H24N4OS/c27-20(16-28-22-23-21(24-25-22)19-9-5-2-6-10-19)26-13-11-18(12-14-26)15-17-7-3-1-4-8-17/h1-10,18H,11-16H2,(H,23,24,25)
InChIKeyPIJYBTNLNBPUSC-UHFFFAOYSA-N
XLogP4.05
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17455132
1-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
CID 8571035
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8848575
1-(4-benzylpiperidin-1-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40809104
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8848556
1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23965134
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8848588
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
CID 18158334
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8582061
1-(4-benzylpiperidin-1-yl)-2-pyridin-2-ylsulfanylethanone
CID 78760913
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 1-(4-benzylpiperidin-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 4566190) is 1-(4-benzylpiperidin-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2ccccc2)n1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is PIJYBTNLNBPUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c27-20(16-28-22-23-21(24-25-22)19-9-5-2-6-10-19)26-13-11-18(12-14-26)15-17-7-3-1-4-8-17/h1-10,18H,11-16H2,(H,23,24,25).
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-benzylpiperidin-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 392.53 g/mol, XLogP of 4.05, 6 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-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 4566190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).