2-({5-[1-(1H-imidazol-1-yl)ethyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

• ChemBase ID: 729393
• Molecular Formular: C15H15N5O2S
• Molecular Mass: 329.3769
• Monoisotopic Mass: 329.09464575
• SMILES: c1(n(c(nn1)SCC(=O)O)c1ccccc1)C(n1cncc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)C(n1ccnc1)C
• InChI: InChI=1S/C15H15N5O2S/c1-11(19-8-7-16-10-19)14-17-18-15(23-9-13(21)22)20(14)12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3,(H,21,22)
• InChIKey: HDKMOTQUECYUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[1-(1H-imidazol-1-yl)ethyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({5-[1-(imidazol-1-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• Synonyms: ({5-[1-(1H-imidazol-1-yl)ethyl]-4-phenyl-4H-1,2,4-triazol-3-yl}thio)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.748577
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8887183
• LogD (pH = 7.4): 0.13676159
• Log P: 0.91672
• Molar Refractivity: 98.972 cm^3
• Polarizability: 33.829567 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.56
• LOG S: -3.39
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6