4-(4-benzyltriazol-2-yl)-1-phenylpyridin-1-ium tetrafluoroborate

C20H17BF4N4 — CID 175937487

IUPAC4-(4-benzyltriazol-2-yl)-1-phenylpyridin-1-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(Cc2cnn(-c3cc[n+](-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C20H17N4.BF4/c1-3-7-17(8-4-1)15-18-16-21-24(22-18)20-11-13-23(14-12-20)19-9-5-2-6-10-19;2-1(3,4)5/h1-14,16H,15H2;/q+1;-1
InChIKeyQBPFRIKMVLFSLW-UHFFFAOYSA-N
MW400.19 g/mol
LogP4.43
Rot. Bonds4

About 4-(4-benzyltriazol-2-yl)-1-phenylpyridin-1-ium tetrafluoroborate

4-(4-benzyltriazol-2-yl)-1-phenylpyridin-1-ium tetrafluoroborate (PubChem CID 175937487) has the molecular formula C20H17BF4N4 and a molecular weight of 400.19 g/mol. Its IUPAC name is 4-(4-benzyltriazol-2-yl)-1-phenylpyridin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name4-(4-benzyltriazol-2-yl)-1-phenylpyridin-1-ium tetrafluoroborate
PubChem CID175937487
Molecular FormulaC20H17BF4N4
Molecular Weight400.19 g/mol
Exact Mass400.15
IUPAC Name4-(4-benzyltriazol-2-yl)-1-phenylpyridin-1-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(Cc2cnn(-c3cc[n+](-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C20H17N4.BF4/c1-3-7-17(8-4-1)15-18-16-21-24(22-18)20-11-13-23(14-12-20)19-9-5-2-6-10-19;2-1(3,4)5/h1-14,16H,15H2;/q+1;-1
InChIKeyQBPFRIKMVLFSLW-UHFFFAOYSA-N
XLogP4.43
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.19
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(4-benzyltriazol-2-yl)-1-phenylpyridin-1-ium tetrafluoroborate?
The IUPAC name of 4-(4-benzyltriazol-2-yl)-1-phenylpyridin-1-ium tetrafluoroborate (CID 175937487) is 4-(4-benzyltriazol-2-yl)-1-phenylpyridin-1-ium tetrafluoroborate.
What is the SMILES notation for 4-(4-benzyltriazol-2-yl)-1-phenylpyridin-1-ium tetrafluoroborate?
The canonical SMILES for 4-(4-benzyltriazol-2-yl)-1-phenylpyridin-1-ium tetrafluoroborate is F[B-](F)(F)F.c1ccc(Cc2cnn(-c3cc[n+](-c4ccccc4)cc3)n2)cc1.
What is the InChIKey of 4-(4-benzyltriazol-2-yl)-1-phenylpyridin-1-ium tetrafluoroborate?
The InChIKey is QBPFRIKMVLFSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N4.BF4/c1-3-7-17(8-4-1)15-18-16-21-24(22-18)20-11-13-23(14-12-20)19-9-5-2-6-10-19;2-1(3,4)5/h1-14,16H,15H2;/q+1;-1.
What are the key properties of 4-(4-benzyltriazol-2-yl)-1-phenylpyridin-1-ium tetrafluoroborate?
4-(4-benzyltriazol-2-yl)-1-phenylpyridin-1-ium tetrafluoroborate has a molecular weight of 400.19 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyltriazol-2-yl)-1-phenylpyridin-1-ium tetrafluoroborate is sourced from PubChem (CID 175937487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).