2,5,5-trimethyl-1,2,4-triazolidine-3-thione

C5H11N3S — CID 3042289

IUPAC2,5,5-trimethyl-1,2,4-triazolidine-3-thione
SMILESCN1NC(C)(C)NC1=S
InChIInChI=1S/C5H11N3S/c1-5(2)6-4(9)8(3)7-5/h7H,1-3H3,(H,6,9)
InChIKeyZQPPLTTUXRJVLP-UHFFFAOYSA-N
MW145.23 g/mol
LogP0.05
Rot. Bonds

About 2,5,5-trimethyl-1,2,4-triazolidine-3-thione

2,5,5-trimethyl-1,2,4-triazolidine-3-thione (PubChem CID 3042289) has the molecular formula C5H11N3S and a molecular weight of 145.23 g/mol. Its IUPAC name is 2,5,5-trimethyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name2,5,5-trimethyl-1,2,4-triazolidine-3-thione
PubChem CID3042289
Molecular FormulaC5H11N3S
Molecular Weight145.23 g/mol
Exact Mass145.07
IUPAC Name2,5,5-trimethyl-1,2,4-triazolidine-3-thione
SMILESCN1NC(C)(C)NC1=S
InChIInChI=1S/C5H11N3S/c1-5(2)6-4(9)8(3)7-5/h7H,1-3H3,(H,6,9)
InChIKeyZQPPLTTUXRJVLP-UHFFFAOYSA-N
XLogP0.05
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 50.05
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 2,5,5-trimethyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 2,5,5-trimethyl-1,2,4-triazolidine-3-thione (CID 3042289) is 2,5,5-trimethyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 2,5,5-trimethyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 2,5,5-trimethyl-1,2,4-triazolidine-3-thione is CN1NC(C)(C)NC1=S.
What is the InChIKey of 2,5,5-trimethyl-1,2,4-triazolidine-3-thione?
The InChIKey is ZQPPLTTUXRJVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3S/c1-5(2)6-4(9)8(3)7-5/h7H,1-3H3,(H,6,9).
What are the key properties of 2,5,5-trimethyl-1,2,4-triazolidine-3-thione?
2,5,5-trimethyl-1,2,4-triazolidine-3-thione has a molecular weight of 145.23 g/mol, XLogP of 0.05, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 3042289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).