N-methyl-2-(triphenylmethyl)-2H-1,2,3,4-tetrazol-5-amine

• ChemBase ID: 811137
• Molecular Formular: C21H19N5
• Molecular Mass: 341.40906
• Monoisotopic Mass: 341.16404563
• SMILES: N(C)c1nn(nn1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CNc1nnn(n1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H19N5/c1-22-20-23-25-26(24-20)21(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3,(H,22,24)
• InChIKey: ZQQVAVMTMGHOSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(triphenylmethyl)-2H-1,2,3,4-tetrazol-5-amine
• IUPAC Traditional name: N-methyl-2-(triphenylmethyl)-1,2,3,4-tetrazol-5-amine
• Synonyms: (2-TRITYL-2H-TETRAZOL-5-YL)-METHYLAMINE

Database IDs

• CAS Number: 886370-78-1

CALCULATED PROPERTIES

• Acid pKa: 13.137485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1648836
• LogD (pH = 7.4): 5.164883
• Log P: 5.1648836
• Molar Refractivity: 118.4151 cm^3
• Polarizability: 38.893932 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%