3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione

C12H21N3S — CID 115389970

IUPAC3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(CCC2CCCC2)n[nH]c1=S
InChIInChI=1S/C12H21N3S/c1-2-9-15-11(13-14-12(15)16)8-7-10-5-3-4-6-10/h10H,2-9H2,1H3,(H,14,16)
InChIKeyREMADMCINFZFHI-UHFFFAOYSA-N
MW239.39 g/mol
LogP3.47
Rot. Bonds5

About 3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione

3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 115389970) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID115389970
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(CCC2CCCC2)n[nH]c1=S
InChIInChI=1S/C12H21N3S/c1-2-9-15-11(13-14-12(15)16)8-7-10-5-3-4-6-10/h10H,2-9H2,1H3,(H,14,16)
InChIKeyREMADMCINFZFHI-UHFFFAOYSA-N
XLogP3.47
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 53.47
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 3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 115389970) is 3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(CCC2CCCC2)n[nH]c1=S.
What is the InChIKey of 3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is REMADMCINFZFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-2-9-15-11(13-14-12(15)16)8-7-10-5-3-4-6-10/h10H,2-9H2,1H3,(H,14,16).
What are the key properties of 3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 239.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).