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

• ChemBase ID: 230279
• Molecular Formular: C20H22N4O3S2
• Molecular Mass: 430.54368
• Monoisotopic Mass: 430.11333258
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N2CCOCC2)ccc1)C(c1ccccc1)C
• Canonical SMILES: Sc1nnc(n1C(c1ccccc1)C)c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C20H22N4O3S2/c1-15(16-6-3-2-4-7-16)24-19(21-22-20(24)28)17-8-5-9-18(14-17)29(25,26)23-10-12-27-13-11-23/h2-9,14-15H,10-13H2,1H3,(H,22,28)
• InChIKey: ZBWNJENRSLIBSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03479177
• PubChem SID: 164286189
• PubChem CID: 3803772

CALCULATED PROPERTIES

• Acid pKa: 7.618574
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8929374
• LogD (pH = 7.4): 2.7005367
• Log P: 2.8961582
• Molar Refractivity: 126.7676 cm^3
• Polarizability: 45.404987 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.064

Product Information

• Purity: 95%