4-cyclopentyl-3-(2,6-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione

C13H22N4OS — CID 43645414

IUPAC4-cyclopentyl-3-(2,6-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1CN(c2n[nH]c(=S)n2C2CCCC2)CC(C)O1
InChIInChI=1S/C13H22N4OS/c1-9-7-16(8-10(2)18-9)12-14-15-13(19)17(12)11-5-3-4-6-11/h9-11H,3-8H2,1-2H3,(H,15,19)
InChIKeyRIARRPMZNQLYPD-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.67
Rot. Bonds2

About 4-cyclopentyl-3-(2,6-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione

4-cyclopentyl-3-(2,6-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 43645414) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-cyclopentyl-3-(2,6-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-(2,6-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID43645414
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name4-cyclopentyl-3-(2,6-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1CN(c2n[nH]c(=S)n2C2CCCC2)CC(C)O1
InChIInChI=1S/C13H22N4OS/c1-9-7-16(8-10(2)18-9)12-14-15-13(19)17(12)11-5-3-4-6-11/h9-11H,3-8H2,1-2H3,(H,15,19)
InChIKeyRIARRPMZNQLYPD-UHFFFAOYSA-N
XLogP2.67
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.67
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 4-cyclopentyl-3-(2,6-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-(2,6-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione (CID 43645414) is 4-cyclopentyl-3-(2,6-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-(2,6-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-(2,6-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione is CC1CN(c2n[nH]c(=S)n2C2CCCC2)CC(C)O1.
What is the InChIKey of 4-cyclopentyl-3-(2,6-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RIARRPMZNQLYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-9-7-16(8-10(2)18-9)12-14-15-13(19)17(12)11-5-3-4-6-11/h9-11H,3-8H2,1-2H3,(H,15,19).
What are the key properties of 4-cyclopentyl-3-(2,6-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-(2,6-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 282.41 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-(2,6-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).