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

• ChemBase ID: 811195
• Molecular Formular: C27H22N4O
• Molecular Mass: 418.48978
• Monoisotopic Mass: 418.17936134
• SMILES: c1(cc(ccc1)Cc1nn(nn1)C(c1ccccc1)(c1ccccc1)c1ccccc1)O
• Canonical SMILES: Oc1cccc(c1)Cc1nnn(n1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H22N4O/c32-25-18-10-11-21(19-25)20-26-28-30-31(29-26)27(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-19,32H,20H2
• InChIKey: ANDFDFQROBZCLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885278-40-0

CALCULATED PROPERTIES

• Acid pKa: 9.923837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.9149036
• LogD (pH = 7.4): 6.913627
• Log P: 6.9149203
• Molar Refractivity: 139.6025 cm^3
• Polarizability: 47.88926 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%