triphenyl-4,5-dihydro-1H-1,2,4-triazol-5-ylidene

• ChemBase ID: 798694
• Molecular Formular: C20H15N3
• Molecular Mass: 297.3532
• Monoisotopic Mass: 297.1265975
• SMILES: N1(N=C(N([C]1)c1ccccc1)c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1N=C(N([C]1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H15N3/c1-4-10-17(11-5-1)20-21-23(19-14-8-3-9-15-19)16-22(20)18-12-6-2-7-13-18/h1-15H
• InChIKey: QZHWOLKBXYORRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenyl-4,5-dihydro-1H-1,2,4-triazol-5-ylidene
• IUPAC Traditional name: triphenyl-3H-1,2,4-triazol-3-ylidene
• Synonyms: 1,3,4-triphenyl-4,5-dihydro-1h-1,2,4-triazol-5-ylidene

Database IDs

• CAS Number: 166773-08-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.240049
• LogD (pH = 7.4): 5.240269
• Log P: 5.240272
• Molar Refractivity: 103.4745 cm^3
• Polarizability: 34.939503 Å^3
• Polar Surface Area: 18.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%