4-cyclohexyl-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione

C13H22N4S — CID 43424284

IUPAC4-cyclohexyl-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(N2CCCCC2)n1C1CCCCC1
InChIInChI=1S/C13H22N4S/c18-13-15-14-12(16-9-5-2-6-10-16)17(13)11-7-3-1-4-8-11/h11H,1-10H2,(H,15,18)
InChIKeyGMMSEPHTUDMMNM-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.44
Rot. Bonds2

About 4-cyclohexyl-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione

4-cyclohexyl-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione (PubChem CID 43424284) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 4-cyclohexyl-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione
PubChem CID43424284
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name4-cyclohexyl-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(N2CCCCC2)n1C1CCCCC1
InChIInChI=1S/C13H22N4S/c18-13-15-14-12(16-9-5-2-6-10-16)17(13)11-7-3-1-4-8-11/h11H,1-10H2,(H,15,18)
InChIKeyGMMSEPHTUDMMNM-UHFFFAOYSA-N
XLogP3.44
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.44
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-cyclohexyl-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione (CID 43424284) is 4-cyclohexyl-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(N2CCCCC2)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is GMMSEPHTUDMMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c18-13-15-14-12(16-9-5-2-6-10-16)17(13)11-7-3-1-4-8-11/h11H,1-10H2,(H,15,18).
What are the key properties of 4-cyclohexyl-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 266.41 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-piperidin-1-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43424284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).