4-ethyl-1-methyl-1,2,4-triazolidin-4-ium-3-thiolate

C5H13N3S — CID 18341831

IUPAC4-ethyl-1-methyl-1,2,4-triazolidin-4-ium-3-thiolate
SMILESCC[NH+]1CN(C)NC1[S-]
InChIInChI=1S/C5H13N3S/c1-3-8-4-7(2)6-5(8)9/h5-6,9H,3-4H2,1-2H3
InChIKeyGSUXLFDRDYPBHW-UHFFFAOYSA-N
MW147.25 g/mol
LogP-1.87
Rot. Bonds1

About 4-ethyl-1-methyl-1,2,4-triazolidin-4-ium-3-thiolate

4-ethyl-1-methyl-1,2,4-triazolidin-4-ium-3-thiolate (PubChem CID 18341831) has the molecular formula C5H13N3S and a molecular weight of 147.25 g/mol. Its IUPAC name is 4-ethyl-1-methyl-1,2,4-triazolidin-4-ium-3-thiolate.

Molecular Properties

Compound Name4-ethyl-1-methyl-1,2,4-triazolidin-4-ium-3-thiolate
PubChem CID18341831
Molecular FormulaC5H13N3S
Molecular Weight147.25 g/mol
Exact Mass147.08
IUPAC Name4-ethyl-1-methyl-1,2,4-triazolidin-4-ium-3-thiolate
SMILESCC[NH+]1CN(C)NC1[S-]
InChIInChI=1S/C5H13N3S/c1-3-8-4-7(2)6-5(8)9/h5-6,9H,3-4H2,1-2H3
InChIKeyGSUXLFDRDYPBHW-UHFFFAOYSA-N
XLogP-1.87
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-methyl-1,2,4-triazolidin-4-ium-3-thiolate?
The IUPAC name of 4-ethyl-1-methyl-1,2,4-triazolidin-4-ium-3-thiolate (CID 18341831) is 4-ethyl-1-methyl-1,2,4-triazolidin-4-ium-3-thiolate.
What is the SMILES notation for 4-ethyl-1-methyl-1,2,4-triazolidin-4-ium-3-thiolate?
The canonical SMILES for 4-ethyl-1-methyl-1,2,4-triazolidin-4-ium-3-thiolate is CC[NH+]1CN(C)NC1[S-].
What is the InChIKey of 4-ethyl-1-methyl-1,2,4-triazolidin-4-ium-3-thiolate?
The InChIKey is GSUXLFDRDYPBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S/c1-3-8-4-7(2)6-5(8)9/h5-6,9H,3-4H2,1-2H3.
What are the key properties of 4-ethyl-1-methyl-1,2,4-triazolidin-4-ium-3-thiolate?
4-ethyl-1-methyl-1,2,4-triazolidin-4-ium-3-thiolate has a molecular weight of 147.25 g/mol, XLogP of -1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-methyl-1,2,4-triazolidin-4-ium-3-thiolate is sourced from PubChem (CID 18341831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).