4-ethyl-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate

C6H14N3S- — CID 58738800

IUPAC4-ethyl-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate
SMILES[CH2-]C[NH+]1C([S-])NN(C)C1C
InChIInChI=1S/C6H14N3S/c1-4-9-5(2)8(3)7-6(9)10/h5-7,10H,1,4H2,2-3H3/q-1
InChIKeyPMOJDLNIPJBDAK-UHFFFAOYSA-N
MW160.27 g/mol
LogP-1.67
Rot. Bonds1

About 4-ethyl-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate

4-ethyl-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate (PubChem CID 58738800) has the molecular formula C6H14N3S- and a molecular weight of 160.27 g/mol. Its IUPAC name is 4-ethyl-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate.

Molecular Properties

Compound Name4-ethyl-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate
PubChem CID58738800
Molecular FormulaC6H14N3S-
Molecular Weight160.27 g/mol
Exact Mass160.09
IUPAC Name4-ethyl-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate
SMILES[CH2-]C[NH+]1C([S-])NN(C)C1C
InChIInChI=1S/C6H14N3S/c1-4-9-5(2)8(3)7-6(9)10/h5-7,10H,1,4H2,2-3H3/q-1
InChIKeyPMOJDLNIPJBDAK-UHFFFAOYSA-N
XLogP-1.67
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.27
LogP ≤ 5-1.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-ethyl-1,5-dimethyl-1,2,4-triazolidin-4-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 4-ethyl-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate?
The IUPAC name of 4-ethyl-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate (CID 58738800) is 4-ethyl-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate.
What is the SMILES notation for 4-ethyl-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate?
The canonical SMILES for 4-ethyl-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate is [CH2-]C[NH+]1C([S-])NN(C)C1C.
What is the InChIKey of 4-ethyl-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate?
The InChIKey is PMOJDLNIPJBDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N3S/c1-4-9-5(2)8(3)7-6(9)10/h5-7,10H,1,4H2,2-3H3/q-1.
What are the key properties of 4-ethyl-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate?
4-ethyl-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate has a molecular weight of 160.27 g/mol, XLogP of -1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate is sourced from PubChem (CID 58738800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).