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

• ChemBase ID: 68566
• Molecular Formular: C26H19BrN4
• Molecular Mass: 467.35986
• Monoisotopic Mass: 466.07930863
• SMILES: n1(nnnc1c1c(cccc1)Br)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: Brc1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H19BrN4/c27-24-19-11-10-18-23(24)25-28-29-30-31(25)26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19H
• InChIKey: KHMJZQFKDOBODS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromophenyl)-1-(triphenylmethyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(2-bromophenyl)-1-(triphenylmethyl)-1,2,3,4-tetrazole
• Synonyms: 5-(2-Bromophenyl)-1-(triphenylmethyl)-1H-tetrazole

Database IDs

• CAS Number: 143945-72-6
• PubChem SID: 162034297
• PubChem CID: 10695555

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.3031898
• LogD (pH = 7.4): 7.3031898
• Log P: 7.3031898
• Molar Refractivity: 151.3092 cm^3
• Polarizability: 48.837967 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%