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

C12H11BF7N3 — CID 139259049

IUPAC2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate
SMILESFC(F)(F)c1ccc(-n2c[n+]3c(n2)CCC3)cc1.F[B-](F)(F)F
InChIInChI=1S/C12H11F3N3.BF4/c13-12(14,15)9-3-5-10(6-4-9)18-8-17-7-1-2-11(17)16-18;2-1(3,4)5/h3-6,8H,1-2,7H2;/q+1;-1
InChIKeyZKDQJQYTBGIZRD-UHFFFAOYSA-N
MW341.04 g/mol
LogP3.42
Rot. Bonds1

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

2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate (PubChem CID 139259049) has the molecular formula C12H11BF7N3 and a molecular weight of 341.04 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate
PubChem CID139259049
Molecular FormulaC12H11BF7N3
Molecular Weight341.04 g/mol
Exact Mass341.09
IUPAC Name2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate
SMILESFC(F)(F)c1ccc(-n2c[n+]3c(n2)CCC3)cc1.F[B-](F)(F)F
InChIInChI=1S/C12H11F3N3.BF4/c13-12(14,15)9-3-5-10(6-4-9)18-8-17-7-1-2-11(17)16-18;2-1(3,4)5/h3-6,8H,1-2,7H2;/q+1;-1
InChIKeyZKDQJQYTBGIZRD-UHFFFAOYSA-N
XLogP3.42
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.04
LogP ≤ 53.42
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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Related Compounds

6,7-Dihydro-2-pentafluorophenyl-5H-pyrrolo[2,1-c]-1,2,4-triazolium tetrafluoroborate
CID 11152694
2-Mesityl-6,7-dihydro-5H-pyrrolo(2,1-c)(1,2,4)triazol-2-ium tetrafluoroborate
CID 11551416
Bode Catalyst 3
CID 11973953
6,7-Dihydro-2-(2,4,6-trimethylphenyl)-5H-pyrrolo(2,1-c)-1,2,4-triazolium Perchlorate
CID 49758092
2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 11551417
(5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 25128593
(5R)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 101484252
3-[(1-Benzylpyrrolidin-3-yl)methyl]-4-phenyl-1,2,4-triazole
CID 132333720
(R)-Benzyl-2-(4-(trifluoromethyl)phenyl)-6,7-dihydro-5H-pyrrolo(2,1-c)(1,2,4)triazolium Tetrafluoroborate
CID 11154665
(5R,7R)-7-Fluoro-5-isopropyl-2-(perfluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-C][1,2,4]triazol-2-ium tetrafluoroborate
CID 44239674
(5R,7R)-7-fluoro-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 44239675
(5R,7S)-5-tert-butyl-7-fluoro-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 101569344

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate (CID 139259049) is 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate is FC(F)(F)c1ccc(-n2c[n+]3c(n2)CCC3)cc1.F[B-](F)(F)F.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate?
The InChIKey is ZKDQJQYTBGIZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N3.BF4/c13-12(14,15)9-3-5-10(6-4-9)18-8-17-7-1-2-11(17)16-18;2-1(3,4)5/h3-6,8H,1-2,7H2;/q+1;-1.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate?
2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate has a molecular weight of 341.04 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate is sourced from PubChem (CID 139259049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).