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

• ChemBase ID: 519451
• Molecular Formular: C10H11FN4O
• Molecular Mass: 222.2189432
• Monoisotopic Mass: 222.09168921
• SMILES: n1(c(=O)[nH]nc1CN)Cc1c(F)cccc1
• Canonical SMILES: NCc1n[nH]c(=O)n1Cc1ccccc1F
• InChI: InChI=1S/C10H11FN4O/c11-8-4-2-1-3-7(8)6-15-9(5-12)13-14-10(15)16/h1-4H,5-6,12H2,(H,14,16)
• InChIKey: WZTDWRYSSKXQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.536168
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3685678
• LogD (pH = 7.4): 0.24432671
• Log P: 0.60686284
• Molar Refractivity: 56.251 cm^3
• Polarizability: 21.287563 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.65
• LOG S: -1.37
• Polar Surface Area: 76.7 Å^2
• Rotatable Bonds: 3