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

C17H18ClN3S — CID 3820030

IUPAC5-(4-chlorophenyl)-5-ethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione
SMILESCCC1(c2ccc(Cl)cc2)NC(=S)N(c2ccc(C)cc2)N1
InChIInChI=1S/C17H18ClN3S/c1-3-17(13-6-8-14(18)9-7-13)19-16(22)21(20-17)15-10-4-12(2)5-11-15/h4-11,20H,3H2,1-2H3,(H,19,22)
InChIKeyFXSVNCBUPHSAAE-UHFFFAOYSA-N
MW331.87 g/mol
LogP4.11
Rot. Bonds3

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

5-(4-chlorophenyl)-5-ethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione (PubChem CID 3820030) has the molecular formula C17H18ClN3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-5-ethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-5-ethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione
PubChem CID3820030
Molecular FormulaC17H18ClN3S
Molecular Weight331.87 g/mol
Exact Mass331.09
IUPAC Name5-(4-chlorophenyl)-5-ethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione
SMILESCCC1(c2ccc(Cl)cc2)NC(=S)N(c2ccc(C)cc2)N1
InChIInChI=1S/C17H18ClN3S/c1-3-17(13-6-8-14(18)9-7-13)19-16(22)21(20-17)15-10-4-12(2)5-11-15/h4-11,20H,3H2,1-2H3,(H,19,22)
InChIKeyFXSVNCBUPHSAAE-UHFFFAOYSA-N
XLogP4.11
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 54.11
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-(4-methylphenyl)-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-(4-chlorophenyl)-5-ethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione (CID 3820030) is 5-(4-chlorophenyl)-5-ethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-5-ethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-(4-chlorophenyl)-5-ethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione is CCC1(c2ccc(Cl)cc2)NC(=S)N(c2ccc(C)cc2)N1.
What is the InChIKey of 5-(4-chlorophenyl)-5-ethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione?
The InChIKey is FXSVNCBUPHSAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3S/c1-3-17(13-6-8-14(18)9-7-13)19-16(22)21(20-17)15-10-4-12(2)5-11-15/h4-11,20H,3H2,1-2H3,(H,19,22).
What are the key properties of 5-(4-chlorophenyl)-5-ethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione?
5-(4-chlorophenyl)-5-ethyl-2-(4-methylphenyl)-1,2,4-triazolidine-3-thione has a molecular weight of 331.87 g/mol, XLogP of 4.11, 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-(4-methylphenyl)-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 3820030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).