5-butyl-2-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione

C13H18ClN3S — CID 2905976

IUPAC5-butyl-2-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione
SMILESCCCCC1(C)NC(=S)N(c2ccc(Cl)cc2)N1
InChIInChI=1S/C13H18ClN3S/c1-3-4-9-13(2)15-12(18)17(16-13)11-7-5-10(14)6-8-11/h5-8,16H,3-4,9H2,1-2H3,(H,15,18)
InChIKeyUYYVTKPFROATSQ-UHFFFAOYSA-N
MW283.83 g/mol
LogP3.45
Rot. Bonds4

About 5-butyl-2-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione

5-butyl-2-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione (PubChem CID 2905976) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is 5-butyl-2-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-butyl-2-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione
PubChem CID2905976
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC Name5-butyl-2-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione
SMILESCCCCC1(C)NC(=S)N(c2ccc(Cl)cc2)N1
InChIInChI=1S/C13H18ClN3S/c1-3-4-9-13(2)15-12(18)17(16-13)11-7-5-10(14)6-8-11/h5-8,16H,3-4,9H2,1-2H3,(H,15,18)
InChIKeyUYYVTKPFROATSQ-UHFFFAOYSA-N
XLogP3.45
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-butyl-2-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-butyl-2-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione (CID 2905976) is 5-butyl-2-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-butyl-2-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-butyl-2-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione is CCCCC1(C)NC(=S)N(c2ccc(Cl)cc2)N1.
What is the InChIKey of 5-butyl-2-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione?
The InChIKey is UYYVTKPFROATSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3S/c1-3-4-9-13(2)15-12(18)17(16-13)11-7-5-10(14)6-8-11/h5-8,16H,3-4,9H2,1-2H3,(H,15,18).
What are the key properties of 5-butyl-2-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione?
5-butyl-2-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione has a molecular weight of 283.83 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 2905976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).