N-(5-amino-2-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 258508
• Molecular Formular: C10H10FN5O
• Molecular Mass: 235.2177032
• Monoisotopic Mass: 235.08693819
• SMILES: n1cnn(CC(=O)Nc2cc(N)ccc2F)c1
• Canonical SMILES: O=C(Nc1cc(N)ccc1F)Cn1cncn1
• InChI: InChI=1S/C10H10FN5O/c11-8-2-1-7(12)3-9(8)15-10(17)4-16-6-13-5-14-16/h1-3,5-6H,4,12H2,(H,15,17)
• InChIKey: FJKVYMUDGRYHFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-2-(1,2,4-triazol-1-yl)acetamide
• Synonyms: N-(5-amino-2-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)acetamide

Database IDs

• MDL Number: MFCD09730783
• PubChem SID: 164314418
• PubChem CID: 16784056

CALCULATED PROPERTIES

• Acid pKa: 11.352914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06299814
• LogD (pH = 7.4): -0.059444636
• Log P: -0.05935258
• Molar Refractivity: 73.4142 cm^3
• Polarizability: 21.651644 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -0.87

Product Information

• Purity: 95%