3-(4-chlorophenyl)-6-methyl-3H-1,2,3,4$l^{5}-[1$l^{5},2,3,4]tetrazolo[1,5-a][1$l^{5}]pyridin-4-ylium; tetrafluoroboranuide

• ChemBase ID: 95989
• Molecular Formular: C12H10BClF4N4
• Molecular Mass: 332.4922128
• Monoisotopic Mass: 332.0623173
• SMILES: [n+]12cc(ccc1nnn2c1ccc(cc1)Cl)C.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.Clc1ccc(cc1)n1nnc2[n+]1cc(C)cc2
• InChI: InChI=1S/C12H10ClN4.BF4/c1-9-2-7-12-14-15-17(16(12)8-9)11-5-3-10(13)4-6-11;2-1(3,4)5/h2-8H,1H3;/q+1;-1
• InChIKey: VTZVGFBFQVYCBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-6-methyl-3H-1,2,3,4$l^{5}-[1$l^{5},2,3,4]tetrazolo[1,5-a][1$l^{5}]pyridin-4-ylium; tetrafluoroboranuide
• IUPAC Traditional name: 3-(4-chlorophenyl)-6-methyl-1,2,3,4$l^{5}-[1$l^{5},2,3,4]tetrazolo[1,5-a][1$l^{5}]pyridin-4-ylium tetrafluoroborate
• Synonyms: 3-(4-chlorophenyl)-6-methyl-3H-[1,2,3,4]tetraazolo[1,5-a]pyridin-4-ium tetrafluoroborate

Database IDs

• MDL Number: MFCD00176841
• PubChem SID: 162082638
• PubChem CID: 2780771

CALCULATED PROPERTIES

• Acid pKa: 18.58098
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.29472578
• LogD (pH = 7.4): 0.2947258
• Log P: 0.2947258
• Molar Refractivity: 88.3797 cm^3
• Polarizability: 25.665392 Å^3
• Polar Surface Area: 34.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true