5-ethenyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate

C6H9N3S — CID 58997887

IUPAC5-ethenyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
SMILESC=Cc1n(C)nc([S-])[n+]1C
InChIInChI=1S/C6H9N3S/c1-4-5-8(2)6(10)7-9(5)3/h4H,1H2,2-3H3
InChIKeyRDKRMMRTHWOBCS-UHFFFAOYSA-N
MW155.23 g/mol
LogP-0.21
Rot. Bonds1

About 5-ethenyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate

5-ethenyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 58997887) has the molecular formula C6H9N3S and a molecular weight of 155.23 g/mol. Its IUPAC name is 5-ethenyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name5-ethenyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
PubChem CID58997887
Molecular FormulaC6H9N3S
Molecular Weight155.23 g/mol
Exact Mass155.05
IUPAC Name5-ethenyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
SMILESC=Cc1n(C)nc([S-])[n+]1C
InChIInChI=1S/C6H9N3S/c1-4-5-8(2)6(10)7-9(5)3/h4H,1H2,2-3H3
InChIKeyRDKRMMRTHWOBCS-UHFFFAOYSA-N
XLogP-0.21
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.23
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1,4,5-Trimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 13398471
1,5-Dimethyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate
CID 14495490
4-Ethyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 14849501
5-Ethyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 10749448
1,2,4,5-Tetramethyl-1,2,4-triazole-2,4-diium-3-thiol
CID 20717640
5-But-3-enyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 22119612
Gold(1+);1,4,5-trimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 22342380
Gold(1+);1,4,5-trimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 58884173
1,4-dimethyl-5-[(E)-prop-1-enyl]-1,2,4-triazol-4-ium-3-thiolate
CID 58997930
1,5-Dimethyl-4-(3-methylbut-2-enyl)-1,2,4-triazol-4-ium-3-thiolate
CID 58997932
4-But-1-enyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 69991490
Gold;1,4,5-trimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 87394292

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 5-ethenyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate (CID 58997887) is 5-ethenyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 5-ethenyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 5-ethenyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate is C=Cc1n(C)nc([S-])[n+]1C.
What is the InChIKey of 5-ethenyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is RDKRMMRTHWOBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3S/c1-4-5-8(2)6(10)7-9(5)3/h4H,1H2,2-3H3.
What are the key properties of 5-ethenyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
5-ethenyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 155.23 g/mol, XLogP of -0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 58997887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).