3-(8-azaspiro[4.5]decan-8-yl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione

C16H26N4S — CID 63159233

IUPAC3-(8-azaspiro[4.5]decan-8-yl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(N2CCC3(CCCC3)CC2)n1C1CCCC1
InChIInChI=1S/C16H26N4S/c21-15-18-17-14(20(15)13-5-1-2-6-13)19-11-9-16(10-12-19)7-3-4-8-16/h13H,1-12H2,(H,18,21)
InChIKeyVSMLEYIXMRCIEV-UHFFFAOYSA-N
MW306.48 g/mol
LogP4.22
Rot. Bonds2

About 3-(8-azaspiro[4.5]decan-8-yl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione

3-(8-azaspiro[4.5]decan-8-yl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione (PubChem CID 63159233) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is 3-(8-azaspiro[4.5]decan-8-yl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(8-azaspiro[4.5]decan-8-yl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione
PubChem CID63159233
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC Name3-(8-azaspiro[4.5]decan-8-yl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(N2CCC3(CCCC3)CC2)n1C1CCCC1
InChIInChI=1S/C16H26N4S/c21-15-18-17-14(20(15)13-5-1-2-6-13)19-11-9-16(10-12-19)7-3-4-8-16/h13H,1-12H2,(H,18,21)
InChIKeyVSMLEYIXMRCIEV-UHFFFAOYSA-N
XLogP4.22
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 54.22
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 3-(8-azaspiro[4.5]decan-8-yl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(8-azaspiro[4.5]decan-8-yl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione (CID 63159233) is 3-(8-azaspiro[4.5]decan-8-yl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(8-azaspiro[4.5]decan-8-yl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(8-azaspiro[4.5]decan-8-yl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(N2CCC3(CCCC3)CC2)n1C1CCCC1.
What is the InChIKey of 3-(8-azaspiro[4.5]decan-8-yl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VSMLEYIXMRCIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S/c21-15-18-17-14(20(15)13-5-1-2-6-13)19-11-9-16(10-12-19)7-3-4-8-16/h13H,1-12H2,(H,18,21).
What are the key properties of 3-(8-azaspiro[4.5]decan-8-yl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione?
3-(8-azaspiro[4.5]decan-8-yl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione has a molecular weight of 306.48 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-azaspiro[4.5]decan-8-yl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63159233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).