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

C9H15N3S — CID 58997919

IUPAC5-but-3-enyl-4-ethyl-1-methyl-1,2,4-triazol-4-ium-3-thiolate
SMILESC=CCCc1n(C)nc([S-])[n+]1CC
InChIInChI=1S/C9H15N3S/c1-4-6-7-8-11(3)10-9(13)12(8)5-2/h4H,1,5-7H2,2-3H3
InChIKeySTNNXULDGLFYOS-UHFFFAOYSA-N
MW197.31 g/mol
LogP0.75
Rot. Bonds4

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

5-but-3-enyl-4-ethyl-1-methyl-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 58997919) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 5-but-3-enyl-4-ethyl-1-methyl-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name5-but-3-enyl-4-ethyl-1-methyl-1,2,4-triazol-4-ium-3-thiolate
PubChem CID58997919
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name5-but-3-enyl-4-ethyl-1-methyl-1,2,4-triazol-4-ium-3-thiolate
SMILESC=CCCc1n(C)nc([S-])[n+]1CC
InChIInChI=1S/C9H15N3S/c1-4-6-7-8-11(3)10-9(13)12(8)5-2/h4H,1,5-7H2,2-3H3
InChIKeySTNNXULDGLFYOS-UHFFFAOYSA-N
XLogP0.75
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 50.75
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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Related Compounds

1,5-Dimethyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate
CID 14495490
4-Butyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 14849505
1,4,5-Triethyl-1,2,4-triazol-4-ium-3-thiolate
CID 19375427
5-But-3-enyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 22119612
3-Tert-butyl-4-methyl-5-pent-4-enyl-1,2,4-triazole
CID 57691877
5-But-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium
CID 58997902
1,5-Dimethyl-4-(3-methylbut-2-enyl)-1,2,4-triazol-4-ium-3-thiolate
CID 58997932
3-Methyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 59299764
3,4,5-Tris(prop-2-enyl)-1,2,4-triazole
CID 67831923
1,3,4,5-Tetrakis(prop-2-enyl)-1,2,4-triazol-4-ium iodide
CID 67831971
2-Methyl-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridine
CID 68072983
4-But-1-enyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 69991490

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-4-ethyl-1-methyl-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 5-but-3-enyl-4-ethyl-1-methyl-1,2,4-triazol-4-ium-3-thiolate (CID 58997919) is 5-but-3-enyl-4-ethyl-1-methyl-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 5-but-3-enyl-4-ethyl-1-methyl-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 5-but-3-enyl-4-ethyl-1-methyl-1,2,4-triazol-4-ium-3-thiolate is C=CCCc1n(C)nc([S-])[n+]1CC.
What is the InChIKey of 5-but-3-enyl-4-ethyl-1-methyl-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is STNNXULDGLFYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-4-6-7-8-11(3)10-9(13)12(8)5-2/h4H,1,5-7H2,2-3H3.
What are the key properties of 5-but-3-enyl-4-ethyl-1-methyl-1,2,4-triazol-4-ium-3-thiolate?
5-but-3-enyl-4-ethyl-1-methyl-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 197.31 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-4-ethyl-1-methyl-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 58997919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).