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

• ChemBase ID: 524153
• Molecular Formular: C11H13ClN4O
• Molecular Mass: 252.70012
• Monoisotopic Mass: 252.07778874
• SMILES: n1(c(=O)[nH]nc1CCN)c1cc(ccc1C)Cl
• Canonical SMILES: NCCc1n[nH]c(=O)n1c1cc(Cl)ccc1C
• InChI: InChI=1S/C11H13ClN4O/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: RZAZQNUERPJXCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.509632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1278349
• LogD (pH = 7.4): 0.23971462
• Log P: 1.334435
• Molar Refractivity: 65.745 cm^3
• Polarizability: 25.210629 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: 1.8
• LOG S: -2.58
• Polar Surface Area: 76.7 Å^2
• Rotatable Bonds: 3