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

• ChemBase ID: 541953
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: n1(c(=O)[nH]nc1CCN)c1c(cc(cc1)OC)C
• Canonical SMILES: NCCc1n[nH]c(=O)n1c1ccc(cc1C)OC
• InChI: InChI=1S/C12H16N4O2/c1-8-7-9(18-2)3-4-10(8)16-11(5-6-13)14-15-12(16)17/h3-4,7H,5-6,13H2,1-2H3,(H,15,17)
• InChIKey: ZETDRNQLEKMROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.509982
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8895576
• LogD (pH = 7.4): -0.5220161
• Log P: 0.57286495
• Molar Refractivity: 67.4034 cm^3
• Polarizability: 25.845945 Å^3
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -1.87
• Polar Surface Area: 85.93 Å^2
• Rotatable Bonds: 4