5-phenyl-2-(triphenylmethyl)-2H-1,2,3,4-tetrazole

• ChemBase ID: 176675
• Molecular Formular: C26H20N4
• Molecular Mass: 388.4638
• Monoisotopic Mass: 388.16879666
• SMILES: n1(nc(nn1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnn(n1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H20N4/c1-5-13-21(14-6-1)25-27-29-30(28-25)26(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H
• InChIKey: HOCMARZVAUWOFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-2-(triphenylmethyl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-phenyl-2-(triphenylmethyl)-1,2,3,4-tetrazole
• Synonyms: 5-Phenyl-2-(triphenylmethyl)-2H-tetrazole; 5-Phenyl-2-trityltetrazole

Database IDs

• CAS Number: 87268-78-8
• PubChem SID: 164232585
• PubChem CID: 3292959

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.231593
• LogD (pH = 7.4): 7.231593
• Log P: 7.231593
• Molar Refractivity: 143.6864 cm^3
• Polarizability: 46.273945 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol; Tetrahydrofuran

DETAILS

Toronto Research Chemicals - P337900

An intermediate in the synthesis of Losartan

REFERENCES

• Chu, L., et al.: Bioorg. Med. Chem. Lett., 5, 2245 (1995)