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

• ChemBase ID: 136836
• 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: (5Z)-2,4-diphenyl-5-(phenylimino)-2,5-dihydro-1H-1,2,4λ^5-triazol-4-ylium-1-ide
• IUPAC Traditional name: (5Z)-2,4-diphenyl-5-(phenylimino)-1H-1,2,4λ^5-triazol-4-ylium-1-ide
• Synonyms: 1,4-Diphenyl-3-phenylamino-1,2,4-triazolium hydroxide inner salt; 3,5,6-Triphenyl-2,3,5,6-tetraazabicyclo[2.1.1]hex-1-ene; 4,5-Dihydro-2,4-diphenyl-5-(phenylimino)-1H-1,2,4-triazolium hydroxide inner salt; Nitron; 1,4-二苯基-3-(苯氨基)-1(H)-1,2,4-三唑鎓内盐 内盐; 3,5,6-三苯基-2,3,5,6-四氮杂双环[2.1.1]己-1-烯; 氮试剂 内盐; 硝酸灵

Database IDs

• CAS Number: 2218-94-2
• EC Number: 218-724-2
• MDL Number: MFCD00005174
• Beilstein Number: 3913543
• PubChem SID: 24886575; 162231104
• 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: 189-190 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0%; ≥97.0% (NT); 98%
• Impurities: ≤3% water
• Quality: for spectrophotometric det. of nitrate and perchlorate
• Empirical Formula (Hill Notation): C20H16N4

DETAILS

Sigma Aldrich - 243264

Packaging
25 g in glass bottle

Sigma Aldrich - 73490

Application
For spectrophotometric determination of nitrate and perchlorate
Other Notes
Reagent for the precipitation of anions; reagent for the spectrophotometric determination of nitrate and perchlorate by a difference method1,2,3; Reagent for the determination of traces of gold4,5
Packaging
5, 50 g in glass bottle