3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione

C11H19N3S — CID 63829600

IUPAC3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1CC1(C)CCCC1
InChIInChI=1S/C11H19N3S/c1-3-9-12-13-10(15)14(9)8-11(2)6-4-5-7-11/h3-8H2,1-2H3,(H,13,15)
InChIKeyJBTXDLSANXFKEF-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.08
Rot. Bonds3

About 3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione

3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 63829600) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID63829600
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1CC1(C)CCCC1
InChIInChI=1S/C11H19N3S/c1-3-9-12-13-10(15)14(9)8-11(2)6-4-5-7-11/h3-8H2,1-2H3,(H,13,15)
InChIKeyJBTXDLSANXFKEF-UHFFFAOYSA-N
XLogP3.08
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione (CID 63829600) is 3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1CC1(C)CCCC1.
What is the InChIKey of 3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is JBTXDLSANXFKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-3-9-12-13-10(15)14(9)8-11(2)6-4-5-7-11/h3-8H2,1-2H3,(H,13,15).
What are the key properties of 3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione?
3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 225.36 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63829600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).