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

• ChemBase ID: 230798
• Molecular Formular: C20H20N4O5S2
• Molecular Mass: 460.5266
• Monoisotopic Mass: 460.08751176
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N2CCOCC2)ccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Sc1nnc(n1Cc1ccc2c(c1)OCO2)c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C20H20N4O5S2/c25-31(26,23-6-8-27-9-7-23)16-3-1-2-15(11-16)19-21-22-20(30)24(19)12-14-4-5-17-18(10-14)29-13-28-17/h1-5,10-11H,6-9,12-13H2,(H,22,30)
• InChIKey: SDHOCLFQWAORBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-ylmethyl)-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-ylmethyl)-5-[3-(morpholine-4-sulfonyl)phenyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-Benzo[1,3]dioxol-5-ylmethyl-5-[3-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03949043
• PubChem SID: 164286708
• PubChem CID: 3696707

CALCULATED PROPERTIES

• Acid pKa: 7.3659067
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.0971105
• LogD (pH = 7.4): 1.8016629
• Log P: 2.1028166
• Molar Refractivity: 128.1157 cm^3
• Polarizability: 46.082157 Å^3
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.32

Product Information

• Purity: 95%