(5E)-2,4-diphenyl-5-(phenylimino)-2,5-dihydro-1H-1,2,4λ5-triazol-4-ylium-1-ide

• ChemBase ID: 295466
• Molecular Formular: C20H16N4
• Molecular Mass: 312.36784
• Monoisotopic Mass: 312.13749653
• SMILES: c1ccc(cc1)/N=c\1/[n-]n(c[n+]1c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)/N=c\1/[n-]n(c[n+]1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H16N4/c1-4-10-17(11-5-1)21-20-22-24(19-14-8-3-9-15-19)16-23(20)18-12-6-2-7-13-18/h1-16H
• InChIKey: CWGBFIRHYJNILV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-2,4-diphenyl-5-(phenylimino)-2,5-dihydro-1H-1,2,4λ^5-triazol-4-ylium-1-ide
• IUPAC Traditional name: (5E)-2,4-diphenyl-5-(phenylimino)-1H-1,2,4λ^5-triazol-4-ylium-1-ide
• Synonyms: 4,5-Dihydro-2,4-diphenyl-5-phenylimino-1H-1,2,4-triazolium inner salt; Nitron; 硝酸灵

Database IDs

• CAS Number: 2218-94-2
• EC Number: 218-724-2
• MDL Number: MFCD00005174
• Merck Index: 146613
• PubChem SID: 180680997
• PubChem CID: 720071

CALCULATED PROPERTIES

• Acid pKa: 4.2677507
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7292447
• LogD (pH = 7.4): 3.7534165
• Log P: 1.7186784
• Molar Refractivity: 117.9991 cm^3
• Polarizability: 36.17854 Å^3
• Polar Surface Area: 27.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 185°C dec.

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 95%