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

C16H16ClN3S — CID 3291305

IUPAC5-(4-chlorophenyl)-5-ethyl-2-phenyl-1,2,4-triazolidine-3-thione
SMILESCCC1(c2ccc(Cl)cc2)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C16H16ClN3S/c1-2-16(12-8-10-13(17)11-9-12)18-15(21)20(19-16)14-6-4-3-5-7-14/h3-11,19H,2H2,1H3,(H,18,21)
InChIKeyKMUFVCVGOAAKNE-UHFFFAOYSA-N
MW317.85 g/mol
LogP3.80
Rot. Bonds3

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

5-(4-chlorophenyl)-5-ethyl-2-phenyl-1,2,4-triazolidine-3-thione (PubChem CID 3291305) has the molecular formula C16H16ClN3S and a molecular weight of 317.85 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-5-ethyl-2-phenyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-5-ethyl-2-phenyl-1,2,4-triazolidine-3-thione
PubChem CID3291305
Molecular FormulaC16H16ClN3S
Molecular Weight317.85 g/mol
Exact Mass317.08
IUPAC Name5-(4-chlorophenyl)-5-ethyl-2-phenyl-1,2,4-triazolidine-3-thione
SMILESCCC1(c2ccc(Cl)cc2)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C16H16ClN3S/c1-2-16(12-8-10-13(17)11-9-12)18-15(21)20(19-16)14-6-4-3-5-7-14/h3-11,19H,2H2,1H3,(H,18,21)
InChIKeyKMUFVCVGOAAKNE-UHFFFAOYSA-N
XLogP3.80
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.85
LogP ≤ 53.80
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)-5-ethyl-2-phenyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-(4-chlorophenyl)-5-ethyl-2-phenyl-1,2,4-triazolidine-3-thione (CID 3291305) is 5-(4-chlorophenyl)-5-ethyl-2-phenyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-5-ethyl-2-phenyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-(4-chlorophenyl)-5-ethyl-2-phenyl-1,2,4-triazolidine-3-thione is CCC1(c2ccc(Cl)cc2)NC(=S)N(c2ccccc2)N1.
What is the InChIKey of 5-(4-chlorophenyl)-5-ethyl-2-phenyl-1,2,4-triazolidine-3-thione?
The InChIKey is KMUFVCVGOAAKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3S/c1-2-16(12-8-10-13(17)11-9-12)18-15(21)20(19-16)14-6-4-3-5-7-14/h3-11,19H,2H2,1H3,(H,18,21).
What are the key properties of 5-(4-chlorophenyl)-5-ethyl-2-phenyl-1,2,4-triazolidine-3-thione?
5-(4-chlorophenyl)-5-ethyl-2-phenyl-1,2,4-triazolidine-3-thione has a molecular weight of 317.85 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-5-ethyl-2-phenyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 3291305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).