2-(2-methylphenyl)-3,5-diphenyl-3H-1,2$l^{5},3,4-tetrazol-2-ylium chloride

• ChemBase ID: 102797
• Molecular Formular: C20H17ClN4
• Molecular Mass: 348.82878
• Monoisotopic Mass: 348.11417424
• SMILES: Cc1ccccc1[n+]1nc(nn1c1ccccc1)c1ccccc1.[Cl-]
• Canonical SMILES: Cc1ccccc1[n+]1nc(nn1c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C20H17N4.ClH/c1-16-10-8-9-15-19(16)24-22-20(17-11-4-2-5-12-17)21-23(24)18-13-6-3-7-14-18;/h2-15H,1H3;1H/q+1;/p-1
• InChIKey: BTQGWTXQSRIHRC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)-3,5-diphenyl-3H-1,2$l^{5},3,4-tetrazol-2-ylium chloride
• IUPAC Traditional name: 2-(2-methylphenyl)-3,5-diphenyl-1,2$l^{5},3,4-tetrazol-2-ylium chloride
• Synonyms: 2,5-Diphenyl-3-o-tolyl-2H-tetrazolium chloride; o-TOLYLTETRAZOLIUM RED

Database IDs

• CAS Number: 33926-00-0
• PubChem SID: 162090224
• PubChem CID: 24189418

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1574259
• LogD (pH = 7.4): 3.1574259
• Log P: 3.1574259
• Molar Refractivity: 129.3442 cm^3
• Polarizability: 38.299534 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02103089

Crystalline