4-cyclopentyl-3-[4-(2-methylpropyl)piperazin-1-yl]-1H-1,2,4-triazole-5-thione

C15H27N5S — CID 62776225

IUPAC4-cyclopentyl-3-[4-(2-methylpropyl)piperazin-1-yl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)CN1CCN(c2n[nH]c(=S)n2C2CCCC2)CC1
InChIInChI=1S/C15H27N5S/c1-12(2)11-18-7-9-19(10-8-18)14-16-17-15(21)20(14)13-5-3-4-6-13/h12-13H,3-11H2,1-2H3,(H,17,21)
InChIKeyRHWATKGRAOHAEY-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.83
Rot. Bonds4

About 4-cyclopentyl-3-[4-(2-methylpropyl)piperazin-1-yl]-1H-1,2,4-triazole-5-thione

4-cyclopentyl-3-[4-(2-methylpropyl)piperazin-1-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 62776225) has the molecular formula C15H27N5S and a molecular weight of 309.48 g/mol. Its IUPAC name is 4-cyclopentyl-3-[4-(2-methylpropyl)piperazin-1-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-[4-(2-methylpropyl)piperazin-1-yl]-1H-1,2,4-triazole-5-thione
PubChem CID62776225
Molecular FormulaC15H27N5S
Molecular Weight309.48 g/mol
Exact Mass309.20
IUPAC Name4-cyclopentyl-3-[4-(2-methylpropyl)piperazin-1-yl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)CN1CCN(c2n[nH]c(=S)n2C2CCCC2)CC1
InChIInChI=1S/C15H27N5S/c1-12(2)11-18-7-9-19(10-8-18)14-16-17-15(21)20(14)13-5-3-4-6-13/h12-13H,3-11H2,1-2H3,(H,17,21)
InChIKeyRHWATKGRAOHAEY-UHFFFAOYSA-N
XLogP2.83
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.83
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-[4-(2-methylpropyl)piperazin-1-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-[4-(2-methylpropyl)piperazin-1-yl]-1H-1,2,4-triazole-5-thione (CID 62776225) is 4-cyclopentyl-3-[4-(2-methylpropyl)piperazin-1-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-[4-(2-methylpropyl)piperazin-1-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-[4-(2-methylpropyl)piperazin-1-yl]-1H-1,2,4-triazole-5-thione is CC(C)CN1CCN(c2n[nH]c(=S)n2C2CCCC2)CC1.
What is the InChIKey of 4-cyclopentyl-3-[4-(2-methylpropyl)piperazin-1-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is RHWATKGRAOHAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5S/c1-12(2)11-18-7-9-19(10-8-18)14-16-17-15(21)20(14)13-5-3-4-6-13/h12-13H,3-11H2,1-2H3,(H,17,21).
What are the key properties of 4-cyclopentyl-3-[4-(2-methylpropyl)piperazin-1-yl]-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-[4-(2-methylpropyl)piperazin-1-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 309.48 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-[4-(2-methylpropyl)piperazin-1-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62776225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).