1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 28180
• Molecular Formular: C11H7FN6O3
• Molecular Mass: 290.2100832
• Monoisotopic Mass: 290.05636633
• SMILES: n1(c2c(non2)N)nnc(c1c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)c1c(nnn1c1nonc1N)C(=O)O
• InChI: InChI=1S/C11H7FN6O3/c12-6-3-1-5(2-4-6)8-7(11(19)20)14-17-18(8)10-9(13)15-21-16-10/h1-4H,(H2,13,15)(H,19,20)
• InChIKey: MMQCPDRCXYGALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-fluorophenyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-(fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD04061201
• PubChem SID: 160991487
• PubChem CID: 1521595

CALCULATED PROPERTIES

• Acid pKa: 2.9894452
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.0919224
• LogD (pH = 7.4): -2.095465
• Log P: 1.3803846
• Molar Refractivity: 70.589 cm^3
• Polarizability: 25.300802 Å^3
• Polar Surface Area: 132.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false