3,5-diphenyl-4H-1,2,4-triazole

• ChemBase ID: 238023
• Molecular Formular: C14H11N3
• Molecular Mass: 221.25724
• Monoisotopic Mass: 221.09529737
• SMILES: [nH]1c(nnc1c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C14H11N3/c1-3-7-11(8-4-1)13-15-14(17-16-13)12-9-5-2-6-10-12/h1-10H,(H,15,16,17)
• InChIKey: KPKQWXGFEKRQQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diphenyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3,5-diphenyl-4H-1,2,4-triazole
• Synonyms: 3,5-diphenyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD00188356
• PubChem SID: 164293933
• PubChem CID: 16260

CALCULATED PROPERTIES

• Acid pKa: 9.447314
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.943586
• LogD (pH = 7.4): 2.9404588
• Log P: 2.9438646
• Molar Refractivity: 89.4322 cm^3
• Polarizability: 26.878136 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.3

Product Information

• Purity: 95%