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

C21H24BF4N3 — CID 146157270

IUPAC5-benzyl-2-(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)CCC3Cc2ccccc2)c(C)c1.F[B-](F)(F)F
InChIInChI=1S/C21H24N3.BF4/c1-15-11-16(2)21(17(3)12-15)24-14-23-19(9-10-20(23)22-24)13-18-7-5-4-6-8-18;2-1(3,4)5/h4-8,11-12,14,19H,9-10,13H2,1-3H3;/q+1;-1
InChIKeyWXHVZXYVEMIPOO-UHFFFAOYSA-N
MW405.25 g/mol
LogP5.12
Rot. Bonds3

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

5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate (PubChem CID 146157270) has the molecular formula C21H24BF4N3 and a molecular weight of 405.25 g/mol. Its IUPAC name is 5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate.

Molecular Properties

Compound Name5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate
PubChem CID146157270
Molecular FormulaC21H24BF4N3
Molecular Weight405.25 g/mol
Exact Mass405.20
IUPAC Name5-benzyl-2-(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)CCC3Cc2ccccc2)c(C)c1.F[B-](F)(F)F
InChIInChI=1S/C21H24N3.BF4/c1-15-11-16(2)21(17(3)12-15)24-14-23-19(9-10-20(23)22-24)13-18-7-5-4-6-8-18;2-1(3,4)5/h4-8,11-12,14,19H,9-10,13H2,1-3H3;/q+1;-1
InChIKeyWXHVZXYVEMIPOO-UHFFFAOYSA-N
XLogP5.12
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.25
LogP ≤ 55.12
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 5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate?
The IUPAC name of 5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate (CID 146157270) is 5-benzyl-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 5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate?
The canonical SMILES for 5-benzyl-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)CCC3Cc2ccccc2)c(C)c1.F[B-](F)(F)F.
What is the InChIKey of 5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate?
The InChIKey is WXHVZXYVEMIPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N3.BF4/c1-15-11-16(2)21(17(3)12-15)24-14-23-19(9-10-20(23)22-24)13-18-7-5-4-6-8-18;2-1(3,4)5/h4-8,11-12,14,19H,9-10,13H2,1-3H3;/q+1;-1.
What are the key properties of 5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate?
5-benzyl-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 405.25 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-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 146157270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).