4-cyclopentyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione

C13H22N4OS — CID 43645354

IUPAC4-cyclopentyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCN(c1n[nH]c(=S)n1C1CCCC1)C1CCOCC1
InChIInChI=1S/C13H22N4OS/c1-16(10-6-8-18-9-7-10)12-14-15-13(19)17(12)11-4-2-3-5-11/h10-11H,2-9H2,1H3,(H,15,19)
InChIKeyCOQYFLLFEAEUEZ-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.67
Rot. Bonds3

About 4-cyclopentyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione

4-cyclopentyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 43645354) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-cyclopentyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID43645354
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name4-cyclopentyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCN(c1n[nH]c(=S)n1C1CCCC1)C1CCOCC1
InChIInChI=1S/C13H22N4OS/c1-16(10-6-8-18-9-7-10)12-14-15-13(19)17(12)11-4-2-3-5-11/h10-11H,2-9H2,1H3,(H,15,19)
InChIKeyCOQYFLLFEAEUEZ-UHFFFAOYSA-N
XLogP2.67
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione (CID 43645354) is 4-cyclopentyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione is CN(c1n[nH]c(=S)n1C1CCCC1)C1CCOCC1.
What is the InChIKey of 4-cyclopentyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is COQYFLLFEAEUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-16(10-6-8-18-9-7-10)12-14-15-13(19)17(12)11-4-2-3-5-11/h10-11H,2-9H2,1H3,(H,15,19).
What are the key properties of 4-cyclopentyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 282.41 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-[methyl(oxan-4-yl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).