5-[2-methyl-5-(morpholine-4-sulfonyl)phenyl]-4-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230340
• Molecular Formular: C19H20N4O3S2
• Molecular Mass: 416.5171
• Monoisotopic Mass: 416.09768252
• SMILES: c1(n(c(nn1)S)c1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
• Canonical SMILES: Cc1ccc(cc1c1nnc(n1c1ccccc1)S)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C19H20N4O3S2/c1-14-7-8-16(28(24,25)22-9-11-26-12-10-22)13-17(14)18-20-21-19(27)23(18)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,21,27)
• InChIKey: JLHJTKOPNATISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-methyl-5-(morpholine-4-sulfonyl)phenyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[2-methyl-5-(morpholine-4-sulfonyl)phenyl]-4-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 5-[2-Methyl-5-(morpholine-4-sulfonyl)-phenyl]-4-phenyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03651674
• PubChem SID: 164286250
• PubChem CID: 2363782

CALCULATED PROPERTIES

• Polarizability: 44.238796 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.620412
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.380481
• LogD (pH = 7.4): 2.1863186
• Log P: 2.3837
• Molar Refractivity: 132.8743 cm^3

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 3.072

Product Information

• Purity: 95%