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

C19H17BF7N3 — CID 11154665

IUPAC(5R)-5-benzyl-2-[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)CC[C@@H]3Cc2ccccc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C19H17F3N3.BF4/c20-19(21,22)15-6-8-16(9-7-15)25-13-24-17(10-11-18(24)23-25)12-14-4-2-1-3-5-14;2-1(3,4)5/h1-9,13,17H,10-12H2;/q+1;-1/t17-;/m1./s1
InChIKeyUDDOGJQUYCEOBY-UNTBIKODSA-N
MW431.16 g/mol
LogP5.21
Rot. Bonds3

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

(5R)-5-benzyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate (PubChem CID 11154665) has the molecular formula C19H17BF7N3 and a molecular weight of 431.16 g/mol. Its IUPAC name is (5R)-5-benzyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate.

Molecular Properties

Compound Name(5R)-5-benzyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate
PubChem CID11154665
Molecular FormulaC19H17BF7N3
Molecular Weight431.16 g/mol
Exact Mass431.14
IUPAC Name(5R)-5-benzyl-2-[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)CC[C@@H]3Cc2ccccc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C19H17F3N3.BF4/c20-19(21,22)15-6-8-16(9-7-15)25-13-24-17(10-11-18(24)23-25)12-14-4-2-1-3-5-14;2-1(3,4)5/h1-9,13,17H,10-12H2;/q+1;-1/t17-;/m1./s1
InChIKeyUDDOGJQUYCEOBY-UNTBIKODSA-N
XLogP5.21
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.16
LogP ≤ 55.21
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-5-benzyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate?
The IUPAC name of (5R)-5-benzyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate (CID 11154665) is (5R)-5-benzyl-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 (5R)-5-benzyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate?
The canonical SMILES for (5R)-5-benzyl-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)CC[C@@H]3Cc2ccccc2)cc1.F[B-](F)(F)F.
What is the InChIKey of (5R)-5-benzyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate?
The InChIKey is UDDOGJQUYCEOBY-UNTBIKODSA-N. The full InChI is InChI=1S/C19H17F3N3.BF4/c20-19(21,22)15-6-8-16(9-7-15)25-13-24-17(10-11-18(24)23-25)12-14-4-2-1-3-5-14;2-1(3,4)5/h1-9,13,17H,10-12H2;/q+1;-1/t17-;/m1./s1.
What are the key properties of (5R)-5-benzyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate?
(5R)-5-benzyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate has a molecular weight of 431.16 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-benzyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate is sourced from PubChem (CID 11154665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).