1-(triphenylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 816240
• Molecular Formular: C21H17N3
• Molecular Mass: 311.37978
• Monoisotopic Mass: 311.14224756
• SMILES: n1(ncnc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(n1cncn1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H17N3/c1-4-10-18(11-5-1)21(24-17-22-16-23-24,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H
• InChIKey: HAGYXNVNFOULKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(triphenylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(triphenylmethyl)-1,2,4-triazole
• Synonyms: 1-TRITYL-1H-1,2,4-TRIAZOLE

Database IDs

• CAS Number: 31250-99-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.871383
• LogD (pH = 7.4): 4.8715396
• Log P: 4.8715415
• Molar Refractivity: 109.1857 cm^3
• Polarizability: 36.837486 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%