3-[2-(triphenylmethyl)-2H-1,2,3,4-tetrazol-5-yl]phenol

• ChemBase ID: 811193
• Molecular Formular: C26H20N4O
• Molecular Mass: 404.4632
• Monoisotopic Mass: 404.16371128
• SMILES: c1(cc(ccc1)c1nn(nn1)C(c1ccccc1)(c1ccccc1)c1ccccc1)O
• Canonical SMILES: Oc1cccc(c1)c1nnn(n1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H20N4O/c31-24-18-10-11-20(19-24)25-27-29-30(28-25)26(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-19,31H
• InChIKey: MIDUJJHWBFKQEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(triphenylmethyl)-2H-1,2,3,4-tetrazol-5-yl]phenol
• IUPAC Traditional name: 3-[2-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenol
• Synonyms: 3-(2-TRITYL-2H-TETRAZOL-5-YL)-PHENOL

Database IDs

• CAS Number: 885278-25-1

CALCULATED PROPERTIES

• Acid pKa: 9.287367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.9520717
• LogD (pH = 7.4): 6.9465737
• Log P: 6.9521422
• Molar Refractivity: 145.6673 cm^3
• Polarizability: 46.833755 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%