1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C12H20N4OS — CID 5227584

IUPAC1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC1CCCC(C)N1C(=O)CSc1nncn1C
InChIInChI=1S/C12H20N4OS/c1-9-5-4-6-10(2)16(9)11(17)7-18-12-14-13-8-15(12)3/h8-10H,4-7H2,1-3H3
InChIKeyVYOJQKGKROKQHG-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.70
Rot. Bonds3

About 1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 5227584) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID5227584
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC1CCCC(C)N1C(=O)CSc1nncn1C
InChIInChI=1S/C12H20N4OS/c1-9-5-4-6-10(2)16(9)11(17)7-18-12-14-13-8-15(12)3/h8-10H,4-7H2,1-3H3
InChIKeyVYOJQKGKROKQHG-UHFFFAOYSA-N
XLogP1.70
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 5227584) is 1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC1CCCC(C)N1C(=O)CSc1nncn1C.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is VYOJQKGKROKQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-9-5-4-6-10(2)16(9)11(17)7-18-12-14-13-8-15(12)3/h8-10H,4-7H2,1-3H3.
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 268.39 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 5227584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).