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

C10H12ClN3S — CID 3042288

IUPAC2-(3-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione
SMILESCC1(C)NC(=S)N(c2cccc(Cl)c2)N1
InChIInChI=1S/C10H12ClN3S/c1-10(2)12-9(15)14(13-10)8-5-3-4-7(11)6-8/h3-6,13H,1-2H3,(H,12,15)
InChIKeyQLKGDFIEQGUNML-UHFFFAOYSA-N
MW241.75 g/mol
LogP2.28
Rot. Bonds1

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

2-(3-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione (PubChem CID 3042288) has the molecular formula C10H12ClN3S and a molecular weight of 241.75 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione
PubChem CID3042288
Molecular FormulaC10H12ClN3S
Molecular Weight241.75 g/mol
Exact Mass241.04
IUPAC Name2-(3-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione
SMILESCC1(C)NC(=S)N(c2cccc(Cl)c2)N1
InChIInChI=1S/C10H12ClN3S/c1-10(2)12-9(15)14(13-10)8-5-3-4-7(11)6-8/h3-6,13H,1-2H3,(H,12,15)
InChIKeyQLKGDFIEQGUNML-UHFFFAOYSA-N
XLogP2.28
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.75
LogP ≤ 52.28
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-(3-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 2-(3-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione (CID 3042288) is 2-(3-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 2-(3-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 2-(3-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione is CC1(C)NC(=S)N(c2cccc(Cl)c2)N1.
What is the InChIKey of 2-(3-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione?
The InChIKey is QLKGDFIEQGUNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3S/c1-10(2)12-9(15)14(13-10)8-5-3-4-7(11)6-8/h3-6,13H,1-2H3,(H,12,15).
What are the key properties of 2-(3-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione?
2-(3-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione has a molecular weight of 241.75 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 3042288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).