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

• ChemBase ID: 697671
• Molecular Formular: C10H11ClN4O
• Molecular Mass: 238.67354
• Monoisotopic Mass: 238.06213867
• SMILES: n1(c(=O)[nH]nc1CCN)c1ccc(cc1)Cl
• Canonical SMILES: NCCc1n[nH]c(=O)n1c1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClN4O/c11-7-1-3-8(4-2-7)15-9(5-6-12)13-14-10(15)16/h1-4H,5-6,12H2,(H,14,16)
• InChIKey: GEOFZWFXWQAWDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.510184
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.641267
• LogD (pH = 7.4): -0.27373016
• Log P: 0.82124364
• Molar Refractivity: 60.7038 cm^3
• Polarizability: 23.45371 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: 1.3
• LOG S: -2.05
• Polar Surface Area: 76.7 Å^2
• Rotatable Bonds: 3