N-[1H-1,2,3-benzotriazol-1-yl(phenyl)methyl]benzamide

• ChemBase ID: 137790
• Molecular Formular: C20H16N4O
• Molecular Mass: 328.36724
• Monoisotopic Mass: 328.13241115
• SMILES: c1ccc(cc1)C(NC(=O)c1ccccc1)n1c2ccccc2nn1
• Canonical SMILES: O=C(c1ccccc1)NC(n1nnc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C20H16N4O/c25-20(16-11-5-2-6-12-16)21-19(15-9-3-1-4-10-15)24-18-14-8-7-13-17(18)22-23-24/h1-14,19H,(H,21,25)
• InChIKey: CRQZKAOOILSOOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1H-1,2,3-benzotriazol-1-yl(phenyl)methyl]benzamide
• IUPAC Traditional name: N-[1,2,3-benzotriazol-1-yl(phenyl)methyl]benzamide
• Synonyms: N-(1H-Benzotriazol-1-ylphenylmethyl)benzamide; N-(1H-苯并三唑-1-基苯甲基)苯酰胺

Database IDs

• CAS Number: 117067-48-8
• MDL Number: MFCD00274276
• PubChem SID: 162232051; 24868720
• PubChem CID: 3728808

CALCULATED PROPERTIES

• Acid pKa: 12.112875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.351343
• LogD (pH = 7.4): 4.3513393
• Log P: 4.3513465
• Molar Refractivity: 106.6884 cm^3
• Polarizability: 37.65285 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-164 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C20H16N4O