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

C16H15Cl2N3S — CID 4002488

IUPAC2,5-bis(4-chlorophenyl)-5-ethyl-1,2,4-triazolidine-3-thione
SMILESCCC1(c2ccc(Cl)cc2)NC(=S)N(c2ccc(Cl)cc2)N1
InChIInChI=1S/C16H15Cl2N3S/c1-2-16(11-3-5-12(17)6-4-11)19-15(22)21(20-16)14-9-7-13(18)8-10-14/h3-10,20H,2H2,1H3,(H,19,22)
InChIKeyYPHABXJTGXFUIR-UHFFFAOYSA-N
MW352.29 g/mol
LogP4.46
Rot. Bonds3

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

2,5-bis(4-chlorophenyl)-5-ethyl-1,2,4-triazolidine-3-thione (PubChem CID 4002488) has the molecular formula C16H15Cl2N3S and a molecular weight of 352.29 g/mol. Its IUPAC name is 2,5-bis(4-chlorophenyl)-5-ethyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name2,5-bis(4-chlorophenyl)-5-ethyl-1,2,4-triazolidine-3-thione
PubChem CID4002488
Molecular FormulaC16H15Cl2N3S
Molecular Weight352.29 g/mol
Exact Mass351.04
IUPAC Name2,5-bis(4-chlorophenyl)-5-ethyl-1,2,4-triazolidine-3-thione
SMILESCCC1(c2ccc(Cl)cc2)NC(=S)N(c2ccc(Cl)cc2)N1
InChIInChI=1S/C16H15Cl2N3S/c1-2-16(11-3-5-12(17)6-4-11)19-15(22)21(20-16)14-9-7-13(18)8-10-14/h3-10,20H,2H2,1H3,(H,19,22)
InChIKeyYPHABXJTGXFUIR-UHFFFAOYSA-N
XLogP4.46
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 54.46
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 2,5-bis(4-chlorophenyl)-5-ethyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 2,5-bis(4-chlorophenyl)-5-ethyl-1,2,4-triazolidine-3-thione (CID 4002488) is 2,5-bis(4-chlorophenyl)-5-ethyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 2,5-bis(4-chlorophenyl)-5-ethyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 2,5-bis(4-chlorophenyl)-5-ethyl-1,2,4-triazolidine-3-thione is CCC1(c2ccc(Cl)cc2)NC(=S)N(c2ccc(Cl)cc2)N1.
What is the InChIKey of 2,5-bis(4-chlorophenyl)-5-ethyl-1,2,4-triazolidine-3-thione?
The InChIKey is YPHABXJTGXFUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3S/c1-2-16(11-3-5-12(17)6-4-11)19-15(22)21(20-16)14-9-7-13(18)8-10-14/h3-10,20H,2H2,1H3,(H,19,22).
What are the key properties of 2,5-bis(4-chlorophenyl)-5-ethyl-1,2,4-triazolidine-3-thione?
2,5-bis(4-chlorophenyl)-5-ethyl-1,2,4-triazolidine-3-thione has a molecular weight of 352.29 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-chlorophenyl)-5-ethyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 4002488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).