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

C12H16ClN3S — CID 749612

IUPAC2-(4-chlorophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione
SMILESCCC1(CC)NC(=S)N(c2ccc(Cl)cc2)N1
InChIInChI=1S/C12H16ClN3S/c1-3-12(4-2)14-11(17)16(15-12)10-7-5-9(13)6-8-10/h5-8,15H,3-4H2,1-2H3,(H,14,17)
InChIKeyUARSVTDRHHWACK-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.06
Rot. Bonds3

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

2-(4-chlorophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione (PubChem CID 749612) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione
PubChem CID749612
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC Name2-(4-chlorophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione
SMILESCCC1(CC)NC(=S)N(c2ccc(Cl)cc2)N1
InChIInChI=1S/C12H16ClN3S/c1-3-12(4-2)14-11(17)16(15-12)10-7-5-9(13)6-8-10/h5-8,15H,3-4H2,1-2H3,(H,14,17)
InChIKeyUARSVTDRHHWACK-UHFFFAOYSA-N
XLogP3.06
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.06
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 2-(4-chlorophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 2-(4-chlorophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione (CID 749612) is 2-(4-chlorophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 2-(4-chlorophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 2-(4-chlorophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione is CCC1(CC)NC(=S)N(c2ccc(Cl)cc2)N1.
What is the InChIKey of 2-(4-chlorophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione?
The InChIKey is UARSVTDRHHWACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-3-12(4-2)14-11(17)16(15-12)10-7-5-9(13)6-8-10/h5-8,15H,3-4H2,1-2H3,(H,14,17).
What are the key properties of 2-(4-chlorophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione?
2-(4-chlorophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione has a molecular weight of 269.80 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 749612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).