4-phenyltriazin-1-ium tetrafluoroborate

C9H8BF4N3 — CID 134916061

IUPAC4-phenyltriazin-1-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(-c2cc[nH+]nn2)cc1
InChIInChI=1S/C9H7N3.BF4/c1-2-4-8(5-3-1)9-6-7-10-12-11-9;2-1(3,4)5/h1-7H;/q;-1/p+1
InChIKeyPTTZPDBLCOORDC-UHFFFAOYSA-O
MW244.99 g/mol
LogP2.26
Rot. Bonds1

About 4-phenyltriazin-1-ium tetrafluoroborate

4-phenyltriazin-1-ium tetrafluoroborate (PubChem CID 134916061) has the molecular formula C9H8BF4N3 and a molecular weight of 244.99 g/mol. Its IUPAC name is 4-phenyltriazin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name4-phenyltriazin-1-ium tetrafluoroborate
PubChem CID134916061
Molecular FormulaC9H8BF4N3
Molecular Weight244.99 g/mol
Exact Mass245.07
IUPAC Name4-phenyltriazin-1-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(-c2cc[nH+]nn2)cc1
InChIInChI=1S/C9H7N3.BF4/c1-2-4-8(5-3-1)9-6-7-10-12-11-9;2-1(3,4)5/h1-7H;/q;-1/p+1
InChIKeyPTTZPDBLCOORDC-UHFFFAOYSA-O
XLogP2.26
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.99
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-6-phenylpyridazine
CID 10921001
1,1'-biphenyl;hydroiodide
CID 66586334
2-diphenylphosphanylethylazanium tetrafluoroborate
CID 71463643
tris(triphenylphosphane);tetrafluoroborate
CID 175134442
benzhydrylbenzene hexatetrafluoroborate
CID 173334521
4-phenyl-2-(trifluoromethyl)pyrimidine
CID 56956173
N-(2-fluorophenyl)-6-phenylpyridazin-3-amine
CID 110273579
bis(1,1'-biphenyl);chromium(3+);triiodide
CID 163778022
3-phenyl-6-pyridin-3-ylpyridazine
CID 12712239
1-fluoro-4-phenyltriazole
CID 162765474
benzene;tris(1,1'-biphenyl)
CID 162155747
1-oxido-4-phenyltriazin-1-ium
CID 70616854

Frequently Asked Questions

What is the IUPAC name of 4-phenyltriazin-1-ium tetrafluoroborate?
The IUPAC name of 4-phenyltriazin-1-ium tetrafluoroborate (CID 134916061) is 4-phenyltriazin-1-ium tetrafluoroborate.
What is the SMILES notation for 4-phenyltriazin-1-ium tetrafluoroborate?
The canonical SMILES for 4-phenyltriazin-1-ium tetrafluoroborate is F[B-](F)(F)F.c1ccc(-c2cc[nH+]nn2)cc1.
What is the InChIKey of 4-phenyltriazin-1-ium tetrafluoroborate?
The InChIKey is PTTZPDBLCOORDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H7N3.BF4/c1-2-4-8(5-3-1)9-6-7-10-12-11-9;2-1(3,4)5/h1-7H;/q;-1/p+1.
What are the key properties of 4-phenyltriazin-1-ium tetrafluoroborate?
4-phenyltriazin-1-ium tetrafluoroborate has a molecular weight of 244.99 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyltriazin-1-ium tetrafluoroborate is sourced from PubChem (CID 134916061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).