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

C₅H₁₃N₃S — CID 58680012

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 Name: 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thiolate
• PubChem CID: 58680012
• Molecular Formula: C₅H₁₃N₃S
• Molecular Weight: 147.25 g/mol
• Exact Mass: 147.08
• IUPAC Name: 1,4,5-trimethyl-1,2,4-triazolidin-1-ium-3-thiolate
• SMILES: CC1N(C)C([S-])N[NH+]1C
• InChI: InChI=1S/C5H13N3S/c1-4-7(2)5(9)6-8(4)3/h4-6,9H,1-3H3
• InChIKey: NKCUSFFPYGNZIH-UHFFFAOYSA-N
• XLogP: -1.87
• TPSA: 19.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	147.25
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 58680012 — identifiers, structure, computed properties (public domain)

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