2-hydroxy-5-(1H-pyrrol-1-yl)-N-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 529117
• Molecular Formular: C13H11N5O2
• Molecular Mass: 269.25874
• Monoisotopic Mass: 269.09127462
• SMILES: c1(C(=O)Nn2cnnc2)cc(n2cccc2)ccc1O
• Canonical SMILES: O=C(c1cc(ccc1O)n1cccc1)Nn1cnnc1
• InChI: InChI=1S/C13H11N5O2/c19-12-4-3-10(17-5-1-2-6-17)7-11(12)13(20)16-18-8-14-15-9-18/h1-9,19H,(H,16,20)
• InChIKey: VVQDZBRCBJIXPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(1H-pyrrol-1-yl)-N-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: 2-hydroxy-5-(pyrrol-1-yl)-N-(1,2,4-triazol-4-yl)benzamide
• Synonyms: 2-hydroxy-5-(1H-pyrrol-1-yl)-N-4H-1,2,4-triazol-4-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.937383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14768307
• LogD (pH = 7.4): 0.1355372
• Log P: 0.14787918
• Molar Refractivity: 85.9094 cm^3
• Polarizability: 27.476192 Å^3
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -1.83
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 3