4-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1H-1,2,4-triazole-5-thione

C15H27N5S — CID 79311158

IUPAC4-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1H-1,2,4-triazole-5-thione
SMILESCCN1CCCC1CN(C)c1n[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C15H27N5S/c1-3-19-10-6-9-13(19)11-18(2)14-16-17-15(21)20(14)12-7-4-5-8-12/h12-13H,3-11H2,1-2H3,(H,17,21)
InChIKeyCATSGEAGJLKGJW-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.98
Rot. Bonds5

About 4-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1H-1,2,4-triazole-5-thione

4-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 79311158) has the molecular formula C15H27N5S and a molecular weight of 309.48 g/mol. Its IUPAC name is 4-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID79311158
Molecular FormulaC15H27N5S
Molecular Weight309.48 g/mol
Exact Mass309.20
IUPAC Name4-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1H-1,2,4-triazole-5-thione
SMILESCCN1CCCC1CN(C)c1n[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C15H27N5S/c1-3-19-10-6-9-13(19)11-18(2)14-16-17-15(21)20(14)12-7-4-5-8-12/h12-13H,3-11H2,1-2H3,(H,17,21)
InChIKeyCATSGEAGJLKGJW-UHFFFAOYSA-N
XLogP2.98
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-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 4-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1H-1,2,4-triazole-5-thione (CID 79311158) is 4-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1H-1,2,4-triazole-5-thione is CCN1CCCC1CN(C)c1n[nH]c(=S)n1C1CCCC1.
What is the InChIKey of 4-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is CATSGEAGJLKGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5S/c1-3-19-10-6-9-13(19)11-18(2)14-16-17-15(21)20(14)12-7-4-5-8-12/h12-13H,3-11H2,1-2H3,(H,17,21).
What are the key properties of 4-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 309.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 79311158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).