2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium

C14H18N3+ — CID 11551417

IUPAC2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
SMILESCc1cc(C)c(-n2c[n+]3c(n2)CCC3)c(C)c1
InChIInChI=1S/C14H18N3/c1-10-7-11(2)14(12(3)8-10)17-9-16-6-4-5-13(16)15-17/h7-9H,4-6H2,1-3H3/q+1
InChIKeyAZIYTVITJJAYBR-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.03
Rot. Bonds1

About 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium

2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium (PubChem CID 11551417) has the molecular formula C14H18N3+ and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium.

Molecular Properties

Compound Name2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
PubChem CID11551417
Molecular FormulaC14H18N3+
Molecular Weight228.32 g/mol
Exact Mass228.15
IUPAC Name2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
SMILESCc1cc(C)c(-n2c[n+]3c(n2)CCC3)c(C)c1
InChIInChI=1S/C14H18N3/c1-10-7-11(2)14(12(3)8-10)17-9-16-6-4-5-13(16)15-17/h7-9H,4-6H2,1-3H3/q+1
InChIKeyAZIYTVITJJAYBR-UHFFFAOYSA-N
XLogP2.03
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.03
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 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The IUPAC name of 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium (CID 11551417) is 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium.
What is the SMILES notation for 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The canonical SMILES for 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium is Cc1cc(C)c(-n2c[n+]3c(n2)CCC3)c(C)c1.
What is the InChIKey of 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The InChIKey is AZIYTVITJJAYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N3/c1-10-7-11(2)14(12(3)8-10)17-9-16-6-4-5-13(16)15-17/h7-9H,4-6H2,1-3H3/q+1.
What are the key properties of 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium has a molecular weight of 228.32 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium is sourced from PubChem (CID 11551417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).