3-(aminomethyl)-4-[2-(4-fluorophenyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 682192
• Molecular Formular: C11H13FN4O
• Molecular Mass: 236.2455232
• Monoisotopic Mass: 236.10733928
• SMILES: n1(c(=O)[nH]nc1CN)CCc1ccc(F)cc1
• Canonical SMILES: NCc1n[nH]c(=O)n1CCc1ccc(cc1)F
• InChI: InChI=1S/C11H13FN4O/c12-9-3-1-8(2-4-9)5-6-16-10(7-13)14-15-11(16)17/h1-4H,5-7,13H2,(H,15,17)
• InChIKey: IOELNIQTFFRVDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-4-[2-(4-fluorophenyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(aminomethyl)-4-[2-(4-fluorophenyl)ethyl]-2H-1,2,4-triazol-3-one
• Synonyms: 5-(aminomethyl)-4-[2-(4-fluorophenyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.672457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0803248
• LogD (pH = 7.4): 0.533597
• Log P: 0.8955241
• Molar Refractivity: 61.006 cm^3
• Polarizability: 23.11645 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.97
• LOG S: -1.76
• Polar Surface Area: 76.7 Å^2
• Rotatable Bonds: 4