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

C17H16BF4N3 — CID 166595055

IUPAC(5R)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc([C@H]2CCc3nn(-c4ccccc4)c[n+]32)cc1
InChIInChI=1S/C17H16N3.BF4/c1-3-7-14(8-4-1)16-11-12-17-18-20(13-19(16)17)15-9-5-2-6-10-15;2-1(3,4)5/h1-10,13,16H,11-12H2;/q+1;-1/t16-;/m1./s1
InChIKeyAKNHSPVEWBRPGR-PKLMIRHRSA-N
MW349.14 g/mol
LogP4.00
Rot. Bonds2

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

(5R)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate (PubChem CID 166595055) has the molecular formula C17H16BF4N3 and a molecular weight of 349.14 g/mol. Its IUPAC name is (5R)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate.

Molecular Properties

Compound Name(5R)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate
PubChem CID166595055
Molecular FormulaC17H16BF4N3
Molecular Weight349.14 g/mol
Exact Mass349.14
IUPAC Name(5R)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc([C@H]2CCc3nn(-c4ccccc4)c[n+]32)cc1
InChIInChI=1S/C17H16N3.BF4/c1-3-7-14(8-4-1)16-11-12-17-18-20(13-19(16)17)15-9-5-2-6-10-15;2-1(3,4)5/h1-10,13,16H,11-12H2;/q+1;-1/t16-;/m1./s1
InChIKeyAKNHSPVEWBRPGR-PKLMIRHRSA-N
XLogP4.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 54.00
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 (5R)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate?
The IUPAC name of (5R)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate (CID 166595055) is (5R)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate.
What is the SMILES notation for (5R)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate?
The canonical SMILES for (5R)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate is F[B-](F)(F)F.c1ccc([C@H]2CCc3nn(-c4ccccc4)c[n+]32)cc1.
What is the InChIKey of (5R)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate?
The InChIKey is AKNHSPVEWBRPGR-PKLMIRHRSA-N. The full InChI is InChI=1S/C17H16N3.BF4/c1-3-7-14(8-4-1)16-11-12-17-18-20(13-19(16)17)15-9-5-2-6-10-15;2-1(3,4)5/h1-10,13,16H,11-12H2;/q+1;-1/t16-;/m1./s1.
What are the key properties of (5R)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate?
(5R)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate has a molecular weight of 349.14 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate is sourced from PubChem (CID 166595055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).