2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1-ethylpyrazin-1-ium

C13H20N5+ — CID 123737501

IUPAC2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1-ethylpyrazin-1-ium
SMILESCC[n+]1ccncc1-c1nc(C(C)(C)C)nn1C
InChIInChI=1S/C13H20N5/c1-6-18-8-7-14-9-10(18)11-15-12(13(2,3)4)16-17(11)5/h7-9H,6H2,1-5H3/q+1
InChIKeyICZODWJBIORSEL-UHFFFAOYSA-N
MW246.34 g/mol
LogP1.48
Rot. Bonds2

About 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1-ethylpyrazin-1-ium

2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1-ethylpyrazin-1-ium (PubChem CID 123737501) has the molecular formula C13H20N5+ and a molecular weight of 246.34 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1-ethylpyrazin-1-ium.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1-ethylpyrazin-1-ium
PubChem CID123737501
Molecular FormulaC13H20N5+
Molecular Weight246.34 g/mol
Exact Mass246.17
IUPAC Name2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1-ethylpyrazin-1-ium
SMILESCC[n+]1ccncc1-c1nc(C(C)(C)C)nn1C
InChIInChI=1S/C13H20N5/c1-6-18-8-7-14-9-10(18)11-15-12(13(2,3)4)16-17(11)5/h7-9H,6H2,1-5H3/q+1
InChIKeyICZODWJBIORSEL-UHFFFAOYSA-N
XLogP1.48
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1-ethylpyrazin-1-ium?
The IUPAC name of 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1-ethylpyrazin-1-ium (CID 123737501) is 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1-ethylpyrazin-1-ium.
What is the SMILES notation for 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1-ethylpyrazin-1-ium?
The canonical SMILES for 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1-ethylpyrazin-1-ium is CC[n+]1ccncc1-c1nc(C(C)(C)C)nn1C.
What is the InChIKey of 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1-ethylpyrazin-1-ium?
The InChIKey is ICZODWJBIORSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N5/c1-6-18-8-7-14-9-10(18)11-15-12(13(2,3)4)16-17(11)5/h7-9H,6H2,1-5H3/q+1.
What are the key properties of 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1-ethylpyrazin-1-ium?
2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1-ethylpyrazin-1-ium has a molecular weight of 246.34 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1-ethylpyrazin-1-ium is sourced from PubChem (CID 123737501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).