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

C14H18BF4N3 — CID 11551416

IUPAC2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate
SMILESCc1cc(C)c(-n2c[n+]3c(n2)CCC3)c(C)c1.F[B-](F)(F)F
InChIInChI=1S/C14H18N3.BF4/c1-10-7-11(2)14(12(3)8-10)17-9-16-6-4-5-13(16)15-17;2-1(3,4)5/h7-9H,4-6H2,1-3H3;/q+1;-1
InChIKeyRYBKLXMAEITDQU-UHFFFAOYSA-N
MW315.12 g/mol
LogP3.33
Rot. Bonds1

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

2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate (PubChem CID 11551416) has the molecular formula C14H18BF4N3 and a molecular weight of 315.12 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 tetrafluoroborate.

Molecular Properties

Compound Name2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate
PubChem CID11551416
Molecular FormulaC14H18BF4N3
Molecular Weight315.12 g/mol
Exact Mass315.15
IUPAC Name2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate
SMILESCc1cc(C)c(-n2c[n+]3c(n2)CCC3)c(C)c1.F[B-](F)(F)F
InChIInChI=1S/C14H18N3.BF4/c1-10-7-11(2)14(12(3)8-10)17-9-16-6-4-5-13(16)15-17;2-1(3,4)5/h7-9H,4-6H2,1-3H3;/q+1;-1
InChIKeyRYBKLXMAEITDQU-UHFFFAOYSA-N
XLogP3.33
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 tetrafluoroborate?
The IUPAC name of 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate (CID 11551416) is 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate.
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 tetrafluoroborate?
The canonical SMILES for 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate is Cc1cc(C)c(-n2c[n+]3c(n2)CCC3)c(C)c1.F[B-](F)(F)F.
What is the InChIKey of 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate?
The InChIKey is RYBKLXMAEITDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N3.BF4/c1-10-7-11(2)14(12(3)8-10)17-9-16-6-4-5-13(16)15-17;2-1(3,4)5/h7-9H,4-6H2,1-3H3;/q+1;-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 tetrafluoroborate?
2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate has a molecular weight of 315.12 g/mol, XLogP of 3.33, 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 tetrafluoroborate is sourced from PubChem (CID 11551416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).