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

• ChemBase ID: 682207
• Molecular Formular: C11H14N4OS
• Molecular Mass: 250.32006
• Monoisotopic Mass: 250.08883209
• SMILES: n1(c(=O)[nH]nc1CCN)c1cc(SC)ccc1
• Canonical SMILES: NCCc1n[nH]c(=O)n1c1cccc(c1)SC
• InChI: InChI=1S/C11H14N4OS/c1-17-9-4-2-3-8(7-9)15-10(5-6-12)13-14-11(15)16/h2-4,7H,5-6,12H2,1H3,(H,14,16)
• InChIKey: VJUJOCZVJDNYEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-4-[3-(methylsulfanyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(2-aminoethyl)-4-[3-(methylsulfanyl)phenyl]-2H-1,2,4-triazol-3-one
• Synonyms: 5-(2-aminoethyl)-4-[3-(methylthio)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.510043
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6170918
• LogD (pH = 7.4): -0.24955174
• Log P: 0.8453575
• Molar Refractivity: 68.6579 cm^3
• Polarizability: 26.43547 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: 1.15
• LOG S: -2.01
• Polar Surface Area: 76.7 Å^2
• Rotatable Bonds: 4