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

C17H19N3S — CID 2884412

IUPAC5-ethyl-2-(4-methylphenyl)-5-phenyl-1,2,4-triazolidine-3-thione
SMILESCCC1(c2ccccc2)NC(=S)N(c2ccc(C)cc2)N1
InChIInChI=1S/C17H19N3S/c1-3-17(14-7-5-4-6-8-14)18-16(21)20(19-17)15-11-9-13(2)10-12-15/h4-12,19H,3H2,1-2H3,(H,18,21)
InChIKeyVZVWTEWVLPWRKA-UHFFFAOYSA-N
MW297.43 g/mol
LogP3.46
Rot. Bonds3

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

5-ethyl-2-(4-methylphenyl)-5-phenyl-1,2,4-triazolidine-3-thione (PubChem CID 2884412) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 5-ethyl-2-(4-methylphenyl)-5-phenyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-ethyl-2-(4-methylphenyl)-5-phenyl-1,2,4-triazolidine-3-thione
PubChem CID2884412
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name5-ethyl-2-(4-methylphenyl)-5-phenyl-1,2,4-triazolidine-3-thione
SMILESCCC1(c2ccccc2)NC(=S)N(c2ccc(C)cc2)N1
InChIInChI=1S/C17H19N3S/c1-3-17(14-7-5-4-6-8-14)18-16(21)20(19-17)15-11-9-13(2)10-12-15/h4-12,19H,3H2,1-2H3,(H,18,21)
InChIKeyVZVWTEWVLPWRKA-UHFFFAOYSA-N
XLogP3.46
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 53.46
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-ethyl-2-(4-methylphenyl)-5-phenyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-ethyl-2-(4-methylphenyl)-5-phenyl-1,2,4-triazolidine-3-thione (CID 2884412) is 5-ethyl-2-(4-methylphenyl)-5-phenyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-ethyl-2-(4-methylphenyl)-5-phenyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-ethyl-2-(4-methylphenyl)-5-phenyl-1,2,4-triazolidine-3-thione is CCC1(c2ccccc2)NC(=S)N(c2ccc(C)cc2)N1.
What is the InChIKey of 5-ethyl-2-(4-methylphenyl)-5-phenyl-1,2,4-triazolidine-3-thione?
The InChIKey is VZVWTEWVLPWRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-3-17(14-7-5-4-6-8-14)18-16(21)20(19-17)15-11-9-13(2)10-12-15/h4-12,19H,3H2,1-2H3,(H,18,21).
What are the key properties of 5-ethyl-2-(4-methylphenyl)-5-phenyl-1,2,4-triazolidine-3-thione?
5-ethyl-2-(4-methylphenyl)-5-phenyl-1,2,4-triazolidine-3-thione has a molecular weight of 297.43 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(4-methylphenyl)-5-phenyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 2884412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).