1-(4-chlorophenyl)-3,5-dimethyl-1H-1,2,8$l^{5}-[1$l^{5},2,3]triazolo[1,5-a][1$l^{5}]pyridin-8-ylium; tetrafluoroboranuide

• ChemBase ID: 95994
• Molecular Formular: C14H13BClF4N3
• Molecular Mass: 345.5307328
• Monoisotopic Mass: 345.08271839
• SMILES: [n+]12ccc(cc1c(nn2c1ccc(cc1)Cl)C)C.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.Clc1ccc(cc1)n1nc(c2[n+]1ccc(c2)C)C
• InChI: InChI=1S/C14H13ClN3.BF4/c1-10-7-8-17-14(9-10)11(2)16-18(17)13-5-3-12(15)4-6-13;2-1(3,4)5/h3-9H,1-2H3;/q+1;-1
• InChIKey: RHRBFTLEXNORKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3,5-dimethyl-1H-1,2,8$l^{5}-[1$l^{5},2,3]triazolo[1,5-a][1$l^{5}]pyridin-8-ylium; tetrafluoroboranuide
• IUPAC Traditional name: 1-(4-chlorophenyl)-3,5-dimethyl-1,2,8$l^{5}-[1$l^{5},2,3]triazolo[1,5-a][1$l^{5}]pyridin-8-ylium tetrafluoroborate
• Synonyms: 1-(4-chlorophenyl)-3,5-dimethyl-1H-[1,2,3]triazolo[1,5-a]pyridin-8-ium tetrafluoroborate

Database IDs

• MDL Number: MFCD00178858
• PubChem SID: 162082643
• PubChem CID: 2780786

CALCULATED PROPERTIES

• Acid pKa: 19.252924
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.66982436
• LogD (pH = 7.4): 0.6698258
• Log P: 0.6698258
• Molar Refractivity: 94.6616 cm^3
• Polarizability: 28.972124 Å^3
• Polar Surface Area: 21.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true