5-(bromomethyl)-1-(triphenylmethyl)-1H-1,2,3-benzotriazole

• ChemBase ID: 802112
• Molecular Formular: C26H20BrN3
• Molecular Mass: 454.3611
• Monoisotopic Mass: 453.08405966
• SMILES: c12n(nnc1cc(cc2)CBr)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: BrCc1ccc2c(c1)nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H20BrN3/c27-19-20-16-17-25-24(18-20)28-29-30(25)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-18H,19H2
• InChIKey: XVDDNNDZTLKWQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-1-(triphenylmethyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-(bromomethyl)-1-(triphenylmethyl)-1,2,3-benzotriazole
• Synonyms: 5-(BROMOMETHYL)-1-TRITYL-1H-1,2,3-BENZOTRIAZOLE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.3546476
• LogD (pH = 7.4): 7.3546505
• Log P: 7.3546505
• Molar Refractivity: 137.1747 cm^3
• Polarizability: 48.680225 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%