2-({5-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

• ChemBase ID: 525479
• Molecular Formular: C16H16N4O2S2
• Molecular Mass: 360.45384
• Monoisotopic Mass: 360.07146777
• SMILES: n1(c(nnc1SCC(=O)O)Cc1nc(cs1)C)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)C)Cc1scc(n1)C
• InChI: InChI=1S/C16H16N4O2S2/c1-10-3-5-12(6-4-10)20-13(7-14-17-11(2)8-23-14)18-19-16(20)24-9-15(21)22/h3-6,8H,7,9H2,1-2H3,(H,21,22)
• InChIKey: HVTQRYKKCFSPQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0169387
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3397403
• LogD (pH = 7.4): -0.29033375
• Log P: 2.6486936
• Molar Refractivity: 106.1679 cm^3
• Polarizability: 36.483173 Å^3
• Polar Surface Area: 80.9 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: 2.08
• LOG S: -3.21
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6