1-(4-benzylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C16H20N4OS — CID 8706744

IUPAC1-(4-benzylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C16H20N4OS/c21-15(11-22-16-17-12-18-19-16)20-8-6-14(7-9-20)10-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,17,18,19)
InChIKeyCVEMHKQSJVZCHW-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.38
Rot. Bonds5

About 1-(4-benzylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-(4-benzylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 8706744) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID8706744
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C16H20N4OS/c21-15(11-22-16-17-12-18-19-16)20-8-6-14(7-9-20)10-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,17,18,19)
InChIKeyCVEMHKQSJVZCHW-UHFFFAOYSA-N
XLogP2.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-pyridin-2-ylsulfanylethanone
CID 78760913
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2124489
1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23965134
1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17455132
1-(4-benzylpiperidin-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4566190
1-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 95295631
1-(4-benzylpiperidin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 2707951
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755
1-(4-benzylpiperidin-1-yl)-3-(6-chloroimidazo[1,2-a]pyridin-3-yl)-3-phenylpropan-1-one
CID 4227777
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
1-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
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1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 8706744) is 1-(4-benzylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(CSc1ncn[nH]1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is CVEMHKQSJVZCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c21-15(11-22-16-17-12-18-19-16)20-8-6-14(7-9-20)10-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,17,18,19).
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(4-benzylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 316.43 g/mol, XLogP of 2.38, 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-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 8706744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).