1,4,5-trimethyl-1,2,4-triazolidine-3-thiolate

C5H12N3S- — CID 18341685

IUPAC1,4,5-trimethyl-1,2,4-triazolidine-3-thiolate
SMILESCC1N(C)NC([S-])N1C
InChIInChI=1S/C5H13N3S/c1-4-7(2)5(9)6-8(4)3/h4-6,9H,1-3H3/p-1
InChIKeyNKCUSFFPYGNZIH-UHFFFAOYSA-M
MW146.24 g/mol
LogP-0.46
Rot. Bonds

About 1,4,5-trimethyl-1,2,4-triazolidine-3-thiolate

1,4,5-trimethyl-1,2,4-triazolidine-3-thiolate (PubChem CID 18341685) has the molecular formula C5H12N3S- and a molecular weight of 146.24 g/mol. Its IUPAC name is 1,4,5-trimethyl-1,2,4-triazolidine-3-thiolate.

Molecular Properties

Compound Name1,4,5-trimethyl-1,2,4-triazolidine-3-thiolate
PubChem CID18341685
Molecular FormulaC5H12N3S-
Molecular Weight146.24 g/mol
Exact Mass146.08
IUPAC Name1,4,5-trimethyl-1,2,4-triazolidine-3-thiolate
SMILESCC1N(C)NC([S-])N1C
InChIInChI=1S/C5H13N3S/c1-4-7(2)5(9)6-8(4)3/h4-6,9H,1-3H3/p-1
InChIKeyNKCUSFFPYGNZIH-UHFFFAOYSA-M
XLogP-0.46
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.24
LogP ≤ 5-0.46
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-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-1,5-dimethyl-1,2,4-triazolidine-3-thiolate
CID 23394807
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-Amino-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate
CID 58738766

Frequently Asked Questions

What is the IUPAC name of 1,4,5-trimethyl-1,2,4-triazolidine-3-thiolate?
The IUPAC name of 1,4,5-trimethyl-1,2,4-triazolidine-3-thiolate (CID 18341685) is 1,4,5-trimethyl-1,2,4-triazolidine-3-thiolate.
What is the SMILES notation for 1,4,5-trimethyl-1,2,4-triazolidine-3-thiolate?
The canonical SMILES for 1,4,5-trimethyl-1,2,4-triazolidine-3-thiolate is CC1N(C)NC([S-])N1C.
What is the InChIKey of 1,4,5-trimethyl-1,2,4-triazolidine-3-thiolate?
The InChIKey is NKCUSFFPYGNZIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H13N3S/c1-4-7(2)5(9)6-8(4)3/h4-6,9H,1-3H3/p-1.
What are the key properties of 1,4,5-trimethyl-1,2,4-triazolidine-3-thiolate?
1,4,5-trimethyl-1,2,4-triazolidine-3-thiolate has a molecular weight of 146.24 g/mol, XLogP of -0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trimethyl-1,2,4-triazolidine-3-thiolate is sourced from PubChem (CID 18341685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).