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

• ChemBase ID: 230321
• Molecular Formular: C16H22N4O5S2
• Molecular Mass: 414.49968
• Monoisotopic Mass: 414.10316182
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N2CCOCC2)ccc1)CC(OC)OC
• Canonical SMILES: COC(Cn1c(S)nnc1c1cccc(c1)S(=O)(=O)N1CCOCC1)OC
• InChI: InChI=1S/C16H22N4O5S2/c1-23-14(24-2)11-20-15(17-18-16(20)26)12-4-3-5-13(10-12)27(21,22)19-6-8-25-9-7-19/h3-5,10,14H,6-9,11H2,1-2H3,(H,18,26)
• InChIKey: JZBNWTOYYPULHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03483912
• PubChem SID: 164286231
• PubChem CID: 2363385

CALCULATED PROPERTIES

• Acid pKa: 7.4955854
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.9827823
• LogD (pH = 7.4): 0.74404323
• Log P: 0.9870371
• Molar Refractivity: 114.5608 cm^3
• Polarizability: 40.967052 Å^3
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.308

Product Information

• Purity: 95%