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

• ChemBase ID: 230392
• Molecular Formular: C19H20N4O3S2
• Molecular Mass: 416.5171
• Monoisotopic Mass: 416.09768252
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N2CCOCC2)ccc1)Cc1ccccc1
• Canonical SMILES: Sc1nnc(n1Cc1ccccc1)c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C19H20N4O3S2/c24-28(25,22-9-11-26-12-10-22)17-8-4-7-16(13-17)18-20-21-19(27)23(18)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,21,27)
• InChIKey: WKIXIDMEULPYHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03655076
• PubChem SID: 164286302
• PubChem CID: 2383149

CALCULATED PROPERTIES

• Acid pKa: 7.580549
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4760714
• LogD (pH = 7.4): 2.2701209
• Log P: 2.4795833
• Molar Refractivity: 122.3488 cm^3
• Polarizability: 43.56738 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.755

Product Information

• Purity: 95%