3-(4-methoxypiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione

C9H16N4OS — CID 43645255

IUPAC3-(4-methoxypiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCOC1CCN(c2n[nH]c(=S)n2C)CC1
InChIInChI=1S/C9H16N4OS/c1-12-8(10-11-9(12)15)13-5-3-7(14-2)4-6-13/h7H,3-6H2,1-2H3,(H,11,15)
InChIKeyOCYWKAYDIJHIKK-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.09
Rot. Bonds2

About 3-(4-methoxypiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(4-methoxypiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 43645255) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-(4-methoxypiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methoxypiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID43645255
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name3-(4-methoxypiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCOC1CCN(c2n[nH]c(=S)n2C)CC1
InChIInChI=1S/C9H16N4OS/c1-12-8(10-11-9(12)15)13-5-3-7(14-2)4-6-13/h7H,3-6H2,1-2H3,(H,11,15)
InChIKeyOCYWKAYDIJHIKK-UHFFFAOYSA-N
XLogP1.09
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxypiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methoxypiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 43645255) is 3-(4-methoxypiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methoxypiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methoxypiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione is COC1CCN(c2n[nH]c(=S)n2C)CC1.
What is the InChIKey of 3-(4-methoxypiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is OCYWKAYDIJHIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-12-8(10-11-9(12)15)13-5-3-7(14-2)4-6-13/h7H,3-6H2,1-2H3,(H,11,15).
What are the key properties of 3-(4-methoxypiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(4-methoxypiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 228.32 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxypiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).