4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiolate

C6H14N3S- — CID 23394807

IUPAC4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiolate
SMILESCCN1C([S-])NN(C)C1C
InChIInChI=1S/C6H15N3S/c1-4-9-5(2)8(3)7-6(9)10/h5-7,10H,4H2,1-3H3/p-1
InChIKeyKNPBWRZZLSABJP-UHFFFAOYSA-M
MW160.27 g/mol
LogP-0.07
Rot. Bonds1

About 4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiolate

4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiolate (PubChem CID 23394807) 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-triazolidine-3-thiolate.

Molecular Properties

Compound Name4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiolate
PubChem CID23394807
Molecular FormulaC6H14N3S-
Molecular Weight160.27 g/mol
Exact Mass160.09
IUPAC Name4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiolate
SMILESCCN1C([S-])NN(C)C1C
InChIInChI=1S/C6H15N3S/c1-4-9-5(2)8(3)7-6(9)10/h5-7,10H,4H2,1-3H3/p-1
InChIKeyKNPBWRZZLSABJP-UHFFFAOYSA-M
XLogP-0.07
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.27
LogP ≤ 5-0.07
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
1,3,4,5-Tetramethyl-1,2,4-triazolidine
CID 18723723
1,4,5-Trimethyl-1,2,4-triazolidine-3-thione
CID 20615651
4-Amino-1-ethyl-1,2,4-triazolidine-3-thiolate
CID 23394792
4-Ethyl-1-methyl-1,2,4-triazolidine-3-thiolate
CID 23394808
1,4,5-Trimethyl-1,2,4-triazolidin-1-ium-3-thiolate
CID 58680012
4-[2-(Dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidine-3-thiol
CID 58738709

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiolate?
The IUPAC name of 4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiolate (CID 23394807) is 4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiolate.
What is the SMILES notation for 4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiolate?
The canonical SMILES for 4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiolate is CCN1C([S-])NN(C)C1C.
What is the InChIKey of 4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiolate?
The InChIKey is KNPBWRZZLSABJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15N3S/c1-4-9-5(2)8(3)7-6(9)10/h5-7,10H,4H2,1-3H3/p-1.
What are the key properties of 4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiolate?
4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiolate has a molecular weight of 160.27 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiolate is sourced from PubChem (CID 23394807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).