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

• ChemBase ID: 836142
• Molecular Formular: C11H12Cl2N4O
• Molecular Mass: 287.14518
• Monoisotopic Mass: 286.03881638
• SMILES: n1(c(=O)[nH]nc1CCN)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: NCCc1n[nH]c(=O)n1Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C11H12Cl2N4O/c12-8-2-1-7(9(13)5-8)6-17-10(3-4-14)15-16-11(17)18/h1-2,5H,3-4,6,14H2,(H,16,18)
• InChIKey: BDFNMVTXCAWZPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-4-[(2,4-dichlorophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(2-aminoethyl)-4-[(2,4-dichlorophenyl)methyl]-2H-1,2,4-triazol-3-one
• Synonyms: 5-(2-aminoethyl)-4-(2,4-dichlorobenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.831254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9742744
• LogD (pH = 7.4): 0.3888042
• Log P: 1.5774636
• Molar Refractivity: 70.3436 cm^3
• Polarizability: 27.22988 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: 2.04
• LOG S: -3.03
• Polar Surface Area: 76.7 Å^2
• Rotatable Bonds: 4