1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thiolate

C5H13N3S — CID 58680012

IUPAC1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thiolate
SMILESCC1N(C)C([S-])N[NH+]1C
InChIInChI=1S/C5H13N3S/c1-4-7(2)5(9)6-8(4)3/h4-6,9H,1-3H3
InChIKeyNKCUSFFPYGNZIH-UHFFFAOYSA-N
MW147.25 g/mol
LogP-1.87
Rot. Bonds

About 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thiolate

1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thiolate (PubChem CID 58680012) has the molecular formula C5H13N3S and a molecular weight of 147.25 g/mol. Its IUPAC name is 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thiolate.

Molecular Properties

Compound Name1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thiolate
PubChem CID58680012
Molecular FormulaC5H13N3S
Molecular Weight147.25 g/mol
Exact Mass147.08
IUPAC Name1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thiolate
SMILESCC1N(C)C([S-])N[NH+]1C
InChIInChI=1S/C5H13N3S/c1-4-7(2)5(9)6-8(4)3/h4-6,9H,1-3H3
InChIKeyNKCUSFFPYGNZIH-UHFFFAOYSA-N
XLogP-1.87
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.25
LogP ≤ 5-1.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thiolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thiolate?
The IUPAC name of 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thiolate (CID 58680012) is 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thiolate.
What is the SMILES notation for 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thiolate?
The canonical SMILES for 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thiolate is CC1N(C)C([S-])N[NH+]1C.
What is the InChIKey of 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thiolate?
The InChIKey is NKCUSFFPYGNZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S/c1-4-7(2)5(9)6-8(4)3/h4-6,9H,1-3H3.
What are the key properties of 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thiolate?
1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thiolate has a molecular weight of 147.25 g/mol, XLogP of -1.87, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thiolate is sourced from PubChem (CID 58680012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).