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

• ChemBase ID: 823195
• Molecular Formular: C11H13ClN4O2
• Molecular Mass: 268.69952
• Monoisotopic Mass: 268.07270336
• SMILES: n1(c2cc(ccc2OC)Cl)c(=O)[nH]nc1CCN
• Canonical SMILES: NCCc1n[nH]c(=O)n1c1cc(Cl)ccc1OC
• InChI: InChI=1S/C11H13ClN4O2/c1-18-9-3-2-7(12)6-8(9)16-10(4-5-13)14-15-11(16)17/h2-3,6H,4-5,13H2,1H3,(H,15,17)
• InChIKey: ZAVBYBDYEPQKCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7988439
• LogD (pH = 7.4): -0.431195
• Log P: 0.661549
• Molar Refractivity: 67.167 cm^3
• Polarizability: 26.000475 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: 1.36
• LOG S: -2.32
• Polar Surface Area: 85.93 Å^2
• Rotatable Bonds: 4