2,3-bis(3-fluorophenyl)-5-phenyl-3H-1,2$l^{5},3,4-tetrazol-2-ylium chloride

• ChemBase ID: 98459
• Molecular Formular: C19H13ClF2N4
• Molecular Mass: 370.7831264
• Monoisotopic Mass: 370.07968056
• SMILES: n1[n+](c2cc(ccc2)F)n(c2cccc(c2)F)nc1c1ccccc1.[Cl-]
• Canonical SMILES: Fc1cccc(c1)[n+]1nc(nn1c1cccc(c1)F)c1ccccc1.[Cl-]
• InChI: InChI=1S/C19H13F2N4.ClH/c20-15-8-4-10-17(12-15)24-22-19(14-6-2-1-3-7-14)23-25(24)18-11-5-9-16(21)13-18;/h1-13H;1H/q+1;/p-1
• InChIKey: ADEOAPBIWHHTEL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(3-fluorophenyl)-5-phenyl-3H-1,2$l^{5},3,4-tetrazol-2-ylium chloride
• IUPAC Traditional name: 2,3-bis(3-fluorophenyl)-5-phenyl-1,2$l^{5},3,4-tetrazol-2-ylium chloride
• Synonyms: 2,3-Bis(3-fluorophenyl)-5-phenyltetrazolium chloride

Database IDs

• MDL Number: MFCD00059998
• PubChem SID: 162084885
• PubChem CID: 2736029

CALCULATED PROPERTIES

• Acid pKa: 19.28238
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.969226
• LogD (pH = 7.4): 2.969226
• Log P: 2.969226
• Molar Refractivity: 124.7358 cm^3
• Polarizability: 35.714325 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant