4-cyclopentyl-3-(4,4-diethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione

C16H28N4S — CID 63408936

IUPAC4-cyclopentyl-3-(4,4-diethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCC1(CC)CCN(c2n[nH]c(=S)n2C2CCCC2)CC1
InChIInChI=1S/C16H28N4S/c1-3-16(4-2)9-11-19(12-10-16)14-17-18-15(21)20(14)13-7-5-6-8-13/h13H,3-12H2,1-2H3,(H,18,21)
InChIKeyBHSCCGAWKFWTGA-UHFFFAOYSA-N
MW308.50 g/mol
LogP4.46
Rot. Bonds4

About 4-cyclopentyl-3-(4,4-diethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione

4-cyclopentyl-3-(4,4-diethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 63408936) has the molecular formula C16H28N4S and a molecular weight of 308.50 g/mol. Its IUPAC name is 4-cyclopentyl-3-(4,4-diethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-(4,4-diethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID63408936
Molecular FormulaC16H28N4S
Molecular Weight308.50 g/mol
Exact Mass308.20
IUPAC Name4-cyclopentyl-3-(4,4-diethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCC1(CC)CCN(c2n[nH]c(=S)n2C2CCCC2)CC1
InChIInChI=1S/C16H28N4S/c1-3-16(4-2)9-11-19(12-10-16)14-17-18-15(21)20(14)13-7-5-6-8-13/h13H,3-12H2,1-2H3,(H,18,21)
InChIKeyBHSCCGAWKFWTGA-UHFFFAOYSA-N
XLogP4.46
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-cyclopentyl-3-(4,4-diethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-(4,4-diethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione (CID 63408936) is 4-cyclopentyl-3-(4,4-diethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-(4,4-diethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-(4,4-diethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione is CCC1(CC)CCN(c2n[nH]c(=S)n2C2CCCC2)CC1.
What is the InChIKey of 4-cyclopentyl-3-(4,4-diethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BHSCCGAWKFWTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c1-3-16(4-2)9-11-19(12-10-16)14-17-18-15(21)20(14)13-7-5-6-8-13/h13H,3-12H2,1-2H3,(H,18,21).
What are the key properties of 4-cyclopentyl-3-(4,4-diethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-(4,4-diethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 308.50 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-(4,4-diethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63408936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).