2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium

C9H13N4+ — CID 3237925

IUPAC2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium
SMILESCc1cc(C)n2nc(C)[n+](C)c2n1
InChIInChI=1S/C9H13N4/c1-6-5-7(2)13-9(10-6)12(4)8(3)11-13/h5H,1-4H3/q+1
InChIKeyYBSZXIUKDXSGSC-UHFFFAOYSA-N
MW177.23 g/mol
LogP0.48
Rot. Bonds

About 2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium

2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium (PubChem CID 3237925) has the molecular formula C9H13N4+ and a molecular weight of 177.23 g/mol. Its IUPAC name is 2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium.

Molecular Properties

Compound Name2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium
PubChem CID3237925
Molecular FormulaC9H13N4+
Molecular Weight177.23 g/mol
Exact Mass177.11
IUPAC Name2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium
SMILESCc1cc(C)n2nc(C)[n+](C)c2n1
InChIInChI=1S/C9H13N4/c1-6-5-7(2)13-9(10-6)12(4)8(3)11-13/h5H,1-4H3/q+1
InChIKeyYBSZXIUKDXSGSC-UHFFFAOYSA-N
XLogP0.48
TPSA34.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium?
The IUPAC name of 2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium (CID 3237925) is 2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium.
What is the SMILES notation for 2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium?
The canonical SMILES for 2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium is Cc1cc(C)n2nc(C)[n+](C)c2n1.
What is the InChIKey of 2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium?
The InChIKey is YBSZXIUKDXSGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N4/c1-6-5-7(2)13-9(10-6)12(4)8(3)11-13/h5H,1-4H3/q+1.
What are the key properties of 2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium?
2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium has a molecular weight of 177.23 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium is sourced from PubChem (CID 3237925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).