3-[2-(2-hydroxyphenyl)ethyl]-4-(thiophen-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 730956
• Molecular Formular: C15H15N3O2S
• Molecular Mass: 301.3635
• Monoisotopic Mass: 301.08849774
• SMILES: n1(c(=O)[nH]nc1CCc1c(O)cccc1)Cc1sccc1
• Canonical SMILES: Oc1ccccc1CCc1n[nH]c(=O)n1Cc1cccs1
• InChI: InChI=1S/C15H15N3O2S/c19-13-6-2-1-4-11(13)7-8-14-16-17-15(20)18(14)10-12-5-3-9-21-12/h1-6,9,19H,7-8,10H2,(H,17,20)
• InChIKey: CDGLYSQWTHGPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-hydroxyphenyl)ethyl]-4-(thiophen-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[2-(2-hydroxyphenyl)ethyl]-4-(thiophen-2-ylmethyl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-[2-(2-hydroxyphenyl)ethyl]-4-(2-thienylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.638387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2764857
• LogD (pH = 7.4): 3.2741587
• Log P: 3.2765152
• Molar Refractivity: 80.8686 cm^3
• Polarizability: 30.678837 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.92
• LOG S: -3.32
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 5