4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate

C5H12N3S- — CID 23394808

IUPAC4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate
SMILESCCN1CN(C)NC1[S-]
InChIInChI=1S/C5H13N3S/c1-3-8-4-7(2)6-5(8)9/h5-6,9H,3-4H2,1-2H3/p-1
InChIKeyGSUXLFDRDYPBHW-UHFFFAOYSA-M
MW146.24 g/mol
LogP-0.45
Rot. Bonds1

About 4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate

4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate (PubChem CID 23394808) has the molecular formula C5H12N3S- and a molecular weight of 146.24 g/mol. Its IUPAC name is 4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate.

Molecular Properties

Compound Name4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate
PubChem CID23394808
Molecular FormulaC5H12N3S-
Molecular Weight146.24 g/mol
Exact Mass146.08
IUPAC Name4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate
SMILESCCN1CN(C)NC1[S-]
InChIInChI=1S/C5H13N3S/c1-3-8-4-7(2)6-5(8)9/h5-6,9H,3-4H2,1-2H3/p-1
InChIKeyGSUXLFDRDYPBHW-UHFFFAOYSA-M
XLogP-0.45
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.24
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4,5-Trimethyl-1,2,4-triazolidine-3-thiolate
CID 18341685
1,4,5-Trimethyl-1,2,4-triazolidine-3-thiol
CID 18341686
1,4,5-Trimethyl-1,2,4-triazolidin-4-ium-3-thiolate
CID 18341687
4-Amino-1-ethyl-1,2,4-triazolidin-4-ium-3-thiolate
CID 18341803
4-Ethyl-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate
CID 18341829
4-Ethyl-1-methyl-1,2,4-triazolidin-4-ium-3-thiolate
CID 18341831
4-Amino-1-ethyl-1,2,4-triazolidine-3-thiolate
CID 23394792
4-Ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiolate
CID 23394807
1,4,5-Trimethyl-1,2,4-triazolidin-1-ium-3-thiolate
CID 58680012
4-Ethyl-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate
CID 58738800
5-Amino-4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate
CID 59076308
5-Amino-4-ethyl-1-methyl-1,2,4-triazolidine-3-thiol
CID 59076309

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate?
The IUPAC name of 4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate (CID 23394808) is 4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate.
What is the SMILES notation for 4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate?
The canonical SMILES for 4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate is CCN1CN(C)NC1[S-].
What is the InChIKey of 4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate?
The InChIKey is GSUXLFDRDYPBHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H13N3S/c1-3-8-4-7(2)6-5(8)9/h5-6,9H,3-4H2,1-2H3/p-1.
What are the key properties of 4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate?
4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate has a molecular weight of 146.24 g/mol, XLogP of -0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate is sourced from PubChem (CID 23394808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).