3-(2-aminoethyl)-4-(5-fluoro-2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 588934
• Molecular Formular: C11H13FN4O
• Molecular Mass: 236.2455232
• Monoisotopic Mass: 236.10733928
• SMILES: n1(c(=O)[nH]nc1CCN)c1cc(ccc1C)F
• Canonical SMILES: NCCc1n[nH]c(=O)n1c1cc(F)ccc1C
• InChI: InChI=1S/C11H13FN4O/c1-7-2-3-8(12)6-9(7)16-10(4-5-13)14-15-11(16)17/h2-3,6H,4-5,13H2,1H3,(H,15,17)
• InChIKey: WHMBVLGKEIGRIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-4-(5-fluoro-2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(2-aminoethyl)-4-(5-fluoro-2-methylphenyl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-(2-aminoethyl)-4-(5-fluoro-2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.509454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5891742
• LogD (pH = 7.4): -0.22162057
• Log P: 0.8730181
• Molar Refractivity: 61.1566 cm^3
• Polarizability: 23.028355 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.23
• LOG S: -1.97
• Polar Surface Area: 76.7 Å^2
• Rotatable Bonds: 3