3-(4-cyclopentylpiperazin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione

C12H21N5S — CID 62369793

IUPAC3-(4-cyclopentylpiperazin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(N2CCN(C3CCCC3)CC2)n[nH]c1=S
InChIInChI=1S/C12H21N5S/c1-15-11(13-14-12(15)18)17-8-6-16(7-9-17)10-4-2-3-5-10/h10H,2-9H2,1H3,(H,14,18)
InChIKeyAYSHCCATAPFXFP-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.54
Rot. Bonds2

About 3-(4-cyclopentylpiperazin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(4-cyclopentylpiperazin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 62369793) has the molecular formula C12H21N5S and a molecular weight of 267.40 g/mol. Its IUPAC name is 3-(4-cyclopentylpiperazin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-cyclopentylpiperazin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID62369793
Molecular FormulaC12H21N5S
Molecular Weight267.40 g/mol
Exact Mass267.15
IUPAC Name3-(4-cyclopentylpiperazin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(N2CCN(C3CCCC3)CC2)n[nH]c1=S
InChIInChI=1S/C12H21N5S/c1-15-11(13-14-12(15)18)17-8-6-16(7-9-17)10-4-2-3-5-10/h10H,2-9H2,1H3,(H,14,18)
InChIKeyAYSHCCATAPFXFP-UHFFFAOYSA-N
XLogP1.54
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.54
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 3-(4-cyclopentylpiperazin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-cyclopentylpiperazin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 62369793) is 3-(4-cyclopentylpiperazin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-cyclopentylpiperazin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-cyclopentylpiperazin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(N2CCN(C3CCCC3)CC2)n[nH]c1=S.
What is the InChIKey of 3-(4-cyclopentylpiperazin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is AYSHCCATAPFXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5S/c1-15-11(13-14-12(15)18)17-8-6-16(7-9-17)10-4-2-3-5-10/h10H,2-9H2,1H3,(H,14,18).
What are the key properties of 3-(4-cyclopentylpiperazin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(4-cyclopentylpiperazin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 267.40 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopentylpiperazin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62369793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).