N-(4-aminophenyl)-2-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 256296
• Molecular Formular: C11H13N5O
• Molecular Mass: 231.25382
• Monoisotopic Mass: 231.11201006
• SMILES: C(=O)(C(n1ncnc1)C)Nc1ccc(N)cc1
• Canonical SMILES: CC(n1ncnc1)C(=O)Nc1ccc(cc1)N
• InChI: InChI=1S/C11H13N5O/c1-8(16-7-13-6-14-16)11(17)15-10-4-2-9(12)3-5-10/h2-8H,12H2,1H3,(H,15,17)
• InChIKey: JIILXZLKCRZMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-2-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-(4-aminophenyl)-2-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-(4-aminophenyl)-2-(1H-1,2,4-triazol-1-yl)propanamide

Database IDs

• MDL Number: MFCD09735016
• PubChem SID: 164312206
• PubChem CID: 16788251

CALCULATED PROPERTIES

• Acid pKa: 14.476856
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35817996
• LogD (pH = 7.4): 0.3666013
• Log P: 0.36670974
• Molar Refractivity: 77.6917 cm^3
• Polarizability: 23.728973 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): -0.387

Product Information

• Purity: 95%