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

C11H14ClN3S — CID 2936538

IUPAC2-(4-chlorophenyl)-5-ethyl-5-methyl-1,2,4-triazolidine-3-thione
SMILESCCC1(C)NC(=S)N(c2ccc(Cl)cc2)N1
InChIInChI=1S/C11H14ClN3S/c1-3-11(2)13-10(16)15(14-11)9-6-4-8(12)5-7-9/h4-7,14H,3H2,1-2H3,(H,13,16)
InChIKeyDFEFRPSGIIEBNR-UHFFFAOYSA-N
MW255.77 g/mol
LogP2.67
Rot. Bonds2

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

2-(4-chlorophenyl)-5-ethyl-5-methyl-1,2,4-triazolidine-3-thione (PubChem CID 2936538) has the molecular formula C11H14ClN3S and a molecular weight of 255.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-ethyl-5-methyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-ethyl-5-methyl-1,2,4-triazolidine-3-thione
PubChem CID2936538
Molecular FormulaC11H14ClN3S
Molecular Weight255.77 g/mol
Exact Mass255.06
IUPAC Name2-(4-chlorophenyl)-5-ethyl-5-methyl-1,2,4-triazolidine-3-thione
SMILESCCC1(C)NC(=S)N(c2ccc(Cl)cc2)N1
InChIInChI=1S/C11H14ClN3S/c1-3-11(2)13-10(16)15(14-11)9-6-4-8(12)5-7-9/h4-7,14H,3H2,1-2H3,(H,13,16)
InChIKeyDFEFRPSGIIEBNR-UHFFFAOYSA-N
XLogP2.67
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 52.67
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-ethyl-5-methyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 2-(4-chlorophenyl)-5-ethyl-5-methyl-1,2,4-triazolidine-3-thione (CID 2936538) is 2-(4-chlorophenyl)-5-ethyl-5-methyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 2-(4-chlorophenyl)-5-ethyl-5-methyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 2-(4-chlorophenyl)-5-ethyl-5-methyl-1,2,4-triazolidine-3-thione is CCC1(C)NC(=S)N(c2ccc(Cl)cc2)N1.
What is the InChIKey of 2-(4-chlorophenyl)-5-ethyl-5-methyl-1,2,4-triazolidine-3-thione?
The InChIKey is DFEFRPSGIIEBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3S/c1-3-11(2)13-10(16)15(14-11)9-6-4-8(12)5-7-9/h4-7,14H,3H2,1-2H3,(H,13,16).
What are the key properties of 2-(4-chlorophenyl)-5-ethyl-5-methyl-1,2,4-triazolidine-3-thione?
2-(4-chlorophenyl)-5-ethyl-5-methyl-1,2,4-triazolidine-3-thione has a molecular weight of 255.77 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-ethyl-5-methyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 2936538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).