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

• ChemBase ID: 811199
• Molecular Formular: C22H21N5
• Molecular Mass: 355.43564
• Monoisotopic Mass: 355.1796957
• SMILES: NCCc1nn(nn1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: NCCc1nnn(n1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21N5/c23-17-16-21-24-26-27(25-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17,23H2
• InChIKey: JQAROJWIDOPIQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5694734
• LogD (pH = 7.4): 2.8407195
• Log P: 4.6695404
• Molar Refractivity: 120.9588 cm^3
• Polarizability: 41.061176 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%