5-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione

C18H20ClN3S — CID 3779856

IUPAC5-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione
SMILESCCC1(c2ccc(Cl)cc2)NC(=S)N(c2ccc(C)c(C)c2)N1
InChIInChI=1S/C18H20ClN3S/c1-4-18(14-6-8-15(19)9-7-14)20-17(23)22(21-18)16-10-5-12(2)13(3)11-16/h5-11,21H,4H2,1-3H3,(H,20,23)
InChIKeyIESZLNMUODLFMA-UHFFFAOYSA-N
MW345.90 g/mol
LogP4.42
Rot. Bonds3

About 5-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione

5-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione (PubChem CID 3779856) has the molecular formula C18H20ClN3S and a molecular weight of 345.90 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione
PubChem CID3779856
Molecular FormulaC18H20ClN3S
Molecular Weight345.90 g/mol
Exact Mass345.11
IUPAC Name5-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione
SMILESCCC1(c2ccc(Cl)cc2)NC(=S)N(c2ccc(C)c(C)c2)N1
InChIInChI=1S/C18H20ClN3S/c1-4-18(14-6-8-15(19)9-7-14)20-17(23)22(21-18)16-10-5-12(2)13(3)11-16/h5-11,21H,4H2,1-3H3,(H,20,23)
InChIKeyIESZLNMUODLFMA-UHFFFAOYSA-N
XLogP4.42
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 54.42
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-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione (CID 3779856) is 5-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione is CCC1(c2ccc(Cl)cc2)NC(=S)N(c2ccc(C)c(C)c2)N1.
What is the InChIKey of 5-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione?
The InChIKey is IESZLNMUODLFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3S/c1-4-18(14-6-8-15(19)9-7-14)20-17(23)22(21-18)16-10-5-12(2)13(3)11-16/h5-11,21H,4H2,1-3H3,(H,20,23).
What are the key properties of 5-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione?
5-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione has a molecular weight of 345.90 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 3779856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).