4-cyclopentyl-1H-1,2,4-triazole-5-thione

C7H11N3S — CID 29064874

IUPAC4-cyclopentyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1C1CCCC1
InChIInChI=1S/C7H11N3S/c11-7-9-8-5-10(7)6-3-1-2-4-6/h5-6H,1-4H2,(H,9,11)
InChIKeyFJEZKBOFSPLWGL-UHFFFAOYSA-N
MW169.25 g/mol
LogP2.06
Rot. Bonds1

About 4-cyclopentyl-1H-1,2,4-triazole-5-thione

4-cyclopentyl-1H-1,2,4-triazole-5-thione (PubChem CID 29064874) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is 4-cyclopentyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-1H-1,2,4-triazole-5-thione
PubChem CID29064874
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC Name4-cyclopentyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1C1CCCC1
InChIInChI=1S/C7H11N3S/c11-7-9-8-5-10(7)6-3-1-2-4-6/h5-6H,1-4H2,(H,9,11)
InChIKeyFJEZKBOFSPLWGL-UHFFFAOYSA-N
XLogP2.06
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-1H-1,2,4-triazole-5-thione (CID 29064874) is 4-cyclopentyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1C1CCCC1.
What is the InChIKey of 4-cyclopentyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FJEZKBOFSPLWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S/c11-7-9-8-5-10(7)6-3-1-2-4-6/h5-6H,1-4H2,(H,9,11).
What are the key properties of 4-cyclopentyl-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-1H-1,2,4-triazole-5-thione has a molecular weight of 169.25 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 29064874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).