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

C13H19F3N4OS — CID 5171900

IUPAC1-(3,5-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC1CC(C)CN(C(=O)CSc2nnc(C(F)(F)F)n2C)C1
InChIInChI=1S/C13H19F3N4OS/c1-8-4-9(2)6-20(5-8)10(21)7-22-12-18-17-11(19(12)3)13(14,15)16/h8-9H,4-7H2,1-3H3
InChIKeyMCTHMZAJGKCWIL-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.43
Rot. Bonds3

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

1-(3,5-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 5171900) has the molecular formula C13H19F3N4OS and a molecular weight of 336.38 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,5-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID5171900
Molecular FormulaC13H19F3N4OS
Molecular Weight336.38 g/mol
Exact Mass336.12
IUPAC Name1-(3,5-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC1CC(C)CN(C(=O)CSc2nnc(C(F)(F)F)n2C)C1
InChIInChI=1S/C13H19F3N4OS/c1-8-4-9(2)6-20(5-8)10(21)7-22-12-18-17-11(19(12)3)13(14,15)16/h8-9H,4-7H2,1-3H3
InChIKeyMCTHMZAJGKCWIL-UHFFFAOYSA-N
XLogP2.43
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 5171900) is 1-(3,5-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CC1CC(C)CN(C(=O)CSc2nnc(C(F)(F)F)n2C)C1.
What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is MCTHMZAJGKCWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4OS/c1-8-4-9(2)6-20(5-8)10(21)7-22-12-18-17-11(19(12)3)13(14,15)16/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,5-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 336.38 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 5171900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).