1,4-diphenyl-3-(phenylazanidyl)-1H-1,2,4$l^{5}-triazol-4-ylium

• ChemBase ID: 110797
• Molecular Formular: C20H16N4
• Molecular Mass: 312.36784
• Monoisotopic Mass: 312.13749653
• SMILES: [N-](c1ccccc1)c1nn(c[n+]1c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)[N-]c1nn(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: 1,4-diphenyl-3-(phenylazanidyl)-1H-1,2,4$l^{5}-triazol-4-ylium
• IUPAC Traditional name: 1,4-diphenyl-3-(phenylazanidyl)-1,2,4$l^{5}-triazol-4-ylium
• Synonyms: NITRON

Database IDs

• CAS Number: 487-88-7
• EC Number: 218-724-2
• PubChem SID: 162096941
• PubChem CID: 720071

CALCULATED PROPERTIES

• Acid pKa: 4.3966427
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.951992
• LogD (pH = 7.4): 3.9834142
• Log P: 2.4955745
• Molar Refractivity: 103.7228 cm^3
• Polarizability: 37.552628 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216382

MP Biomedicals Rare Chemical collection