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

C5H13N4S- — CID 59076308

IUPAC5-amino-4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate
SMILESCCN1C([S-])NN(C)C1N
InChIInChI=1S/C5H14N4S/c1-3-9-4(6)8(2)7-5(9)10/h4-5,7,10H,3,6H2,1-2H3/p-1
InChIKeyGNSQBXNYSCXNGI-UHFFFAOYSA-M
MW161.25 g/mol
LogP-1.17
Rot. Bonds1

About 5-amino-4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate

5-amino-4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate (PubChem CID 59076308) has the molecular formula C5H13N4S- and a molecular weight of 161.25 g/mol. Its IUPAC name is 5-amino-4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate.

Molecular Properties

Compound Name5-amino-4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate
PubChem CID59076308
Molecular FormulaC5H13N4S-
Molecular Weight161.25 g/mol
Exact Mass161.09
IUPAC Name5-amino-4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate
SMILESCCN1C([S-])NN(C)C1N
InChIInChI=1S/C5H14N4S/c1-3-9-4(6)8(2)7-5(9)10/h4-5,7,10H,3,6H2,1-2H3/p-1
InChIKeyGNSQBXNYSCXNGI-UHFFFAOYSA-M
XLogP-1.17
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-amino-4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate?
The IUPAC name of 5-amino-4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate (CID 59076308) is 5-amino-4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate.
What is the SMILES notation for 5-amino-4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate?
The canonical SMILES for 5-amino-4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate is CCN1C([S-])NN(C)C1N.
What is the InChIKey of 5-amino-4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate?
The InChIKey is GNSQBXNYSCXNGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H14N4S/c1-3-9-4(6)8(2)7-5(9)10/h4-5,7,10H,3,6H2,1-2H3/p-1.
What are the key properties of 5-amino-4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate?
5-amino-4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate has a molecular weight of 161.25 g/mol, XLogP of -1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-ethyl-1-methyl-1,2,4-triazolidine-3-thiolate is sourced from PubChem (CID 59076308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).