5-ethyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione

C13H19N3S — CID 3831242

IUPAC5-ethyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione
SMILESCCC1(C(C)C)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C13H19N3S/c1-4-13(10(2)3)14-12(17)16(15-13)11-8-6-5-7-9-11/h5-10,15H,4H2,1-3H3,(H,14,17)
InChIKeyQDQJJZJCJSEBMJ-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.65
Rot. Bonds3

About 5-ethyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione

5-ethyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione (PubChem CID 3831242) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 5-ethyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-ethyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione
PubChem CID3831242
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name5-ethyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione
SMILESCCC1(C(C)C)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C13H19N3S/c1-4-13(10(2)3)14-12(17)16(15-13)11-8-6-5-7-9-11/h5-10,15H,4H2,1-3H3,(H,14,17)
InChIKeyQDQJJZJCJSEBMJ-UHFFFAOYSA-N
XLogP2.65
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.65
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-ethyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-ethyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione (CID 3831242) is 5-ethyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-ethyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-ethyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione is CCC1(C(C)C)NC(=S)N(c2ccccc2)N1.
What is the InChIKey of 5-ethyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione?
The InChIKey is QDQJJZJCJSEBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-4-13(10(2)3)14-12(17)16(15-13)11-8-6-5-7-9-11/h5-10,15H,4H2,1-3H3,(H,14,17).
What are the key properties of 5-ethyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione?
5-ethyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione has a molecular weight of 249.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-phenyl-5-propan-2-yl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 3831242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).