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

C18H19Cl2N3S — CID 5029504

IUPAC5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione
SMILESCCC1(c2ccc(Cl)cc2Cl)NC(=S)N(c2ccc(C)c(C)c2)N1
InChIInChI=1S/C18H19Cl2N3S/c1-4-18(15-8-6-13(19)10-16(15)20)21-17(24)23(22-18)14-7-5-11(2)12(3)9-14/h5-10,22H,4H2,1-3H3,(H,21,24)
InChIKeyGVOXCGZITMTFMN-UHFFFAOYSA-N
MW380.34 g/mol
LogP5.07
Rot. Bonds3

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

5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione (PubChem CID 5029504) has the molecular formula C18H19Cl2N3S and a molecular weight of 380.34 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione
PubChem CID5029504
Molecular FormulaC18H19Cl2N3S
Molecular Weight380.34 g/mol
Exact Mass379.07
IUPAC Name5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione
SMILESCCC1(c2ccc(Cl)cc2Cl)NC(=S)N(c2ccc(C)c(C)c2)N1
InChIInChI=1S/C18H19Cl2N3S/c1-4-18(15-8-6-13(19)10-16(15)20)21-17(24)23(22-18)14-7-5-11(2)12(3)9-14/h5-10,22H,4H2,1-3H3,(H,21,24)
InChIKeyGVOXCGZITMTFMN-UHFFFAOYSA-N
XLogP5.07
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.34
LogP ≤ 55.07
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-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione (CID 5029504) is 5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione is CCC1(c2ccc(Cl)cc2Cl)NC(=S)N(c2ccc(C)c(C)c2)N1.
What is the InChIKey of 5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione?
The InChIKey is GVOXCGZITMTFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3S/c1-4-18(15-8-6-13(19)10-16(15)20)21-17(24)23(22-18)14-7-5-11(2)12(3)9-14/h5-10,22H,4H2,1-3H3,(H,21,24).
What are the key properties of 5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione?
5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione has a molecular weight of 380.34 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 5029504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).