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

C15H19ClN4S — CID 61415092

IUPAC3-[(4-chlorophenyl)methyl-methylamino]-4-cyclopentyl-1H-1,2,4-triazole-5-thione
SMILESCN(Cc1ccc(Cl)cc1)c1n[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C15H19ClN4S/c1-19(10-11-6-8-12(16)9-7-11)14-17-18-15(21)20(14)13-4-2-3-5-13/h6-9,13H,2-5,10H2,1H3,(H,18,21)
InChIKeyYZJWXQXQUCYWJE-UHFFFAOYSA-N
MW322.87 g/mol
LogP4.35
Rot. Bonds4

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

3-[(4-chlorophenyl)methyl-methylamino]-4-cyclopentyl-1H-1,2,4-triazole-5-thione (PubChem CID 61415092) has the molecular formula C15H19ClN4S and a molecular weight of 322.87 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl-methylamino]-4-cyclopentyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl-methylamino]-4-cyclopentyl-1H-1,2,4-triazole-5-thione
PubChem CID61415092
Molecular FormulaC15H19ClN4S
Molecular Weight322.87 g/mol
Exact Mass322.10
IUPAC Name3-[(4-chlorophenyl)methyl-methylamino]-4-cyclopentyl-1H-1,2,4-triazole-5-thione
SMILESCN(Cc1ccc(Cl)cc1)c1n[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C15H19ClN4S/c1-19(10-11-6-8-12(16)9-7-11)14-17-18-15(21)20(14)13-4-2-3-5-13/h6-9,13H,2-5,10H2,1H3,(H,18,21)
InChIKeyYZJWXQXQUCYWJE-UHFFFAOYSA-N
XLogP4.35
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.87
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chlorophenyl)methyl-methylamino]-4-cyclopentyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-chlorophenyl)methyl-methylamino]-4-cyclopentyl-1H-1,2,4-triazole-5-thione (CID 61415092) is 3-[(4-chlorophenyl)methyl-methylamino]-4-cyclopentyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl-methylamino]-4-cyclopentyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-chlorophenyl)methyl-methylamino]-4-cyclopentyl-1H-1,2,4-triazole-5-thione is CN(Cc1ccc(Cl)cc1)c1n[nH]c(=S)n1C1CCCC1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl-methylamino]-4-cyclopentyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YZJWXQXQUCYWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4S/c1-19(10-11-6-8-12(16)9-7-11)14-17-18-15(21)20(14)13-4-2-3-5-13/h6-9,13H,2-5,10H2,1H3,(H,18,21).
What are the key properties of 3-[(4-chlorophenyl)methyl-methylamino]-4-cyclopentyl-1H-1,2,4-triazole-5-thione?
3-[(4-chlorophenyl)methyl-methylamino]-4-cyclopentyl-1H-1,2,4-triazole-5-thione has a molecular weight of 322.87 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl-methylamino]-4-cyclopentyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61415092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).