5-but-3-enyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate

C8H13N3S — CID 22119612

IUPAC5-but-3-enyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
SMILESC=CCCc1n(C)nc([S-])[n+]1C
InChIInChI=1S/C8H13N3S/c1-4-5-6-7-10(2)8(12)9-11(7)3/h4H,1,5-6H2,2-3H3
InChIKeyJAGWYSOPSSBZNB-UHFFFAOYSA-N
MW183.28 g/mol
LogP0.27
Rot. Bonds3

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

5-but-3-enyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 22119612) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is 5-but-3-enyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name5-but-3-enyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
PubChem CID22119612
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC Name5-but-3-enyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
SMILESC=CCCc1n(C)nc([S-])[n+]1C
InChIInChI=1S/C8H13N3S/c1-4-5-6-7-10(2)8(12)9-11(7)3/h4H,1,5-6H2,2-3H3
InChIKeyJAGWYSOPSSBZNB-UHFFFAOYSA-N
XLogP0.27
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 5-but-3-enyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate (CID 22119612) is 5-but-3-enyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 5-but-3-enyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 5-but-3-enyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate is C=CCCc1n(C)nc([S-])[n+]1C.
What is the InChIKey of 5-but-3-enyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is JAGWYSOPSSBZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S/c1-4-5-6-7-10(2)8(12)9-11(7)3/h4H,1,5-6H2,2-3H3.
What are the key properties of 5-but-3-enyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
5-but-3-enyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 183.28 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 22119612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).