3,5-diphenyl-1H-1,2,4-triazol-1-ium tetrafluoroborate

C14H12BF4N3 — CID 87525096

IUPAC3,5-diphenyl-1H-1,2,4-triazol-1-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(C2=N[NH2+]C(c3ccccc3)=N2)cc1
InChIInChI=1S/C14H11N3.BF4/c1-3-7-11(8-4-1)13-15-14(17-16-13)12-9-5-2-6-10-12;2-1(3,4)5/h1-10H,(H,15,16,17);/q;-1/p+1
InChIKeyZZZRJCFGSGNTCM-UHFFFAOYSA-O
MW309.08 g/mol
LogP2.67
Rot. Bonds2

About 3,5-diphenyl-1H-1,2,4-triazol-1-ium tetrafluoroborate

3,5-diphenyl-1H-1,2,4-triazol-1-ium tetrafluoroborate (PubChem CID 87525096) has the molecular formula C14H12BF4N3 and a molecular weight of 309.08 g/mol. Its IUPAC name is 3,5-diphenyl-1H-1,2,4-triazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name3,5-diphenyl-1H-1,2,4-triazol-1-ium tetrafluoroborate
PubChem CID87525096
Molecular FormulaC14H12BF4N3
Molecular Weight309.08 g/mol
Exact Mass309.11
IUPAC Name3,5-diphenyl-1H-1,2,4-triazol-1-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(C2=N[NH2+]C(c3ccccc3)=N2)cc1
InChIInChI=1S/C14H11N3.BF4/c1-3-7-11(8-4-1)13-15-14(17-16-13)12-9-5-2-6-10-12;2-1(3,4)5/h1-10H,(H,15,16,17);/q;-1/p+1
InChIKeyZZZRJCFGSGNTCM-UHFFFAOYSA-O
XLogP2.67
TPSA41.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.08
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diphenyl-1H-1,2,4-triazol-1-ium tetrafluoroborate?
The IUPAC name of 3,5-diphenyl-1H-1,2,4-triazol-1-ium tetrafluoroborate (CID 87525096) is 3,5-diphenyl-1H-1,2,4-triazol-1-ium tetrafluoroborate.
What is the SMILES notation for 3,5-diphenyl-1H-1,2,4-triazol-1-ium tetrafluoroborate?
The canonical SMILES for 3,5-diphenyl-1H-1,2,4-triazol-1-ium tetrafluoroborate is F[B-](F)(F)F.c1ccc(C2=N[NH2+]C(c3ccccc3)=N2)cc1.
What is the InChIKey of 3,5-diphenyl-1H-1,2,4-triazol-1-ium tetrafluoroborate?
The InChIKey is ZZZRJCFGSGNTCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H11N3.BF4/c1-3-7-11(8-4-1)13-15-14(17-16-13)12-9-5-2-6-10-12;2-1(3,4)5/h1-10H,(H,15,16,17);/q;-1/p+1.
What are the key properties of 3,5-diphenyl-1H-1,2,4-triazol-1-ium tetrafluoroborate?
3,5-diphenyl-1H-1,2,4-triazol-1-ium tetrafluoroborate has a molecular weight of 309.08 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diphenyl-1H-1,2,4-triazol-1-ium tetrafluoroborate is sourced from PubChem (CID 87525096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).