1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C11H18N4OS — CID 8706887

IUPAC1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CSc1ncn[nH]1
InChIInChI=1S/C11H18N4OS/c1-8-4-3-5-9(2)15(8)10(16)6-17-11-12-7-13-14-11/h7-9H,3-6H2,1-2H3,(H,12,13,14)/t8-,9+
InChIKeyYEGXZAQPXUSDRM-DTORHVGOSA-N
MW254.36 g/mol
LogP1.69
Rot. Bonds3

About 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 8706887) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID8706887
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CSc1ncn[nH]1
InChIInChI=1S/C11H18N4OS/c1-8-4-3-5-9(2)15(8)10(16)6-17-11-12-7-13-14-11/h7-9H,3-6H2,1-2H3,(H,12,13,14)/t8-,9+
InChIKeyYEGXZAQPXUSDRM-DTORHVGOSA-N
XLogP1.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 8706887) is 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is C[C@@H]1CCC[C@H](C)N1C(=O)CSc1ncn[nH]1.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is YEGXZAQPXUSDRM-DTORHVGOSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-8-4-3-5-9(2)15(8)10(16)6-17-11-12-7-13-14-11/h7-9H,3-6H2,1-2H3,(H,12,13,14)/t8-,9+.
What are the key properties of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 254.36 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 8706887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).