5-{[4-(2,5-dimethylphenyl)-1H-1,2,3-triazol-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 690038
• Molecular Formular: C17H15N5O
• Molecular Mass: 305.3339
• Monoisotopic Mass: 305.12766013
• SMILES: c1(nnn(c1)Cc1cc2c(non2)cc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1nnn(c1)Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C17H15N5O/c1-11-3-4-12(2)14(7-11)17-10-22(21-18-17)9-13-5-6-15-16(8-13)20-23-19-15/h3-8,10H,9H2,1-2H3
• InChIKey: QLFLKFWSONLKAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(2,5-dimethylphenyl)-1H-1,2,3-triazol-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-{[4-(2,5-dimethylphenyl)-1,2,3-triazol-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 5-{[4-(2,5-dimethylphenyl)-1H-1,2,3-triazol-1-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1546435
• LogD (pH = 7.4): 4.1546445
• Log P: 4.1546445
• Molar Refractivity: 98.8544 cm^3
• Polarizability: 34.75277 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.54
• LOG S: -4.45
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 3