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

• ChemBase ID: 811200
• Molecular Formular: C21H17ClN4
• Molecular Mass: 360.83948
• Monoisotopic Mass: 360.11417424
• SMILES: n1n(nnc1CCl)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: ClCc1nnn(n1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H17ClN4/c22-16-20-23-25-26(24-20)21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2
• InChIKey: CQOAMXQYKCRSFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-(triphenylmethyl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(chloromethyl)-2-(triphenylmethyl)-1,2,3,4-tetrazole
• Synonyms: 5-CHLOROMETHYL-2-TRITYL-2H-TETRAZOLE

Database IDs

• CAS Number: 160998-59-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.965434
• LogD (pH = 7.4): 5.965434
• Log P: 5.965434
• Molar Refractivity: 117.6529 cm^3
• Polarizability: 39.560932 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%