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

C11H19N3S — CID 106005765

IUPAC4-(3-cyclopentylpropyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1CCCC1CCCC1
InChIInChI=1S/C11H19N3S/c1-9-12-13-11(15)14(9)8-4-7-10-5-2-3-6-10/h10H,2-8H2,1H3,(H,13,15)
InChIKeyZGDWONRSGNVMSX-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.22
Rot. Bonds4

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

4-(3-cyclopentylpropyl)-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 106005765) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 4-(3-cyclopentylpropyl)-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-cyclopentylpropyl)-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID106005765
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name4-(3-cyclopentylpropyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1CCCC1CCCC1
InChIInChI=1S/C11H19N3S/c1-9-12-13-11(15)14(9)8-4-7-10-5-2-3-6-10/h10H,2-8H2,1H3,(H,13,15)
InChIKeyZGDWONRSGNVMSX-UHFFFAOYSA-N
XLogP3.22
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.22
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-(3-cyclopentylpropyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-cyclopentylpropyl)-3-methyl-1H-1,2,4-triazole-5-thione (CID 106005765) is 4-(3-cyclopentylpropyl)-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-cyclopentylpropyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-cyclopentylpropyl)-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1CCCC1CCCC1.
What is the InChIKey of 4-(3-cyclopentylpropyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZGDWONRSGNVMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-9-12-13-11(15)14(9)8-4-7-10-5-2-3-6-10/h10H,2-8H2,1H3,(H,13,15).
What are the key properties of 4-(3-cyclopentylpropyl)-3-methyl-1H-1,2,4-triazole-5-thione?
4-(3-cyclopentylpropyl)-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 225.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopentylpropyl)-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 106005765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).