4-ethyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate

C9H11N5S — CID 12869139

IUPAC4-ethyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate
SMILESCC[n+]1c([S-])nn(C)c1-c1cnccn1
InChIInChI=1S/C9H11N5S/c1-3-14-8(13(2)12-9(14)15)7-6-10-4-5-11-7/h4-6H,3H2,1-2H3
InChIKeyWSFTXIMCBREPGF-UHFFFAOYSA-N
MW221.29 g/mol
LogP0.09
Rot. Bonds2

About 4-ethyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate

4-ethyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 12869139) has the molecular formula C9H11N5S and a molecular weight of 221.29 g/mol. Its IUPAC name is 4-ethyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name4-ethyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate
PubChem CID12869139
Molecular FormulaC9H11N5S
Molecular Weight221.29 g/mol
Exact Mass221.07
IUPAC Name4-ethyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate
SMILESCC[n+]1c([S-])nn(C)c1-c1cnccn1
InChIInChI=1S/C9H11N5S/c1-3-14-8(13(2)12-9(14)15)7-6-10-4-5-11-7/h4-6H,3H2,1-2H3
InChIKeyWSFTXIMCBREPGF-UHFFFAOYSA-N
XLogP0.09
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-ethyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 4-ethyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate (CID 12869139) is 4-ethyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 4-ethyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 4-ethyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate is CC[n+]1c([S-])nn(C)c1-c1cnccn1.
What is the InChIKey of 4-ethyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is WSFTXIMCBREPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5S/c1-3-14-8(13(2)12-9(14)15)7-6-10-4-5-11-7/h4-6H,3H2,1-2H3.
What are the key properties of 4-ethyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate?
4-ethyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 221.29 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-methyl-5-pyrazin-2-yl-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 12869139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).