3,4-dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium

C13H18N3+ — CID 24822710

IUPAC3,4-dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium
SMILESCc1cc(C)c(-n2c[n+](C)c(C)n2)c(C)c1
InChIInChI=1S/C13H18N3/c1-9-6-10(2)13(11(3)7-9)16-8-15(5)12(4)14-16/h6-8H,1-5H3/q+1
InChIKeyGSPWZNIFLXSYHG-UHFFFAOYSA-N
MW216.31 g/mol
LogP1.93
Rot. Bonds1

About 3,4-dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium

3,4-dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium (PubChem CID 24822710) has the molecular formula C13H18N3+ and a molecular weight of 216.31 g/mol. Its IUPAC name is 3,4-dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name3,4-dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium
PubChem CID24822710
Molecular FormulaC13H18N3+
Molecular Weight216.31 g/mol
Exact Mass216.15
IUPAC Name3,4-dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium
SMILESCc1cc(C)c(-n2c[n+](C)c(C)n2)c(C)c1
InChIInChI=1S/C13H18N3/c1-9-6-10(2)13(11(3)7-9)16-8-15(5)12(4)14-16/h6-8H,1-5H3/q+1
InChIKeyGSPWZNIFLXSYHG-UHFFFAOYSA-N
XLogP1.93
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,4-dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium?
The IUPAC name of 3,4-dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium (CID 24822710) is 3,4-dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium.
What is the SMILES notation for 3,4-dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium?
The canonical SMILES for 3,4-dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium is Cc1cc(C)c(-n2c[n+](C)c(C)n2)c(C)c1.
What is the InChIKey of 3,4-dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium?
The InChIKey is GSPWZNIFLXSYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N3/c1-9-6-10(2)13(11(3)7-9)16-8-15(5)12(4)14-16/h6-8H,1-5H3/q+1.
What are the key properties of 3,4-dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium?
3,4-dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium has a molecular weight of 216.31 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 24822710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).