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

• ChemBase ID: 230329
• Molecular Formular: C20H30N4O3S2
• Molecular Mass: 438.6072
• Monoisotopic Mass: 438.17593284
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N2CCOCC2)ccc1)C(CC(C)(C)C)(C)C
• Canonical SMILES: Sc1nnc(n1C(CC(C)(C)C)(C)C)c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C20H30N4O3S2/c1-19(2,3)14-20(4,5)24-17(21-22-18(24)28)15-7-6-8-16(13-15)29(25,26)23-9-11-27-12-10-23/h6-8,13H,9-12,14H2,1-5H3,(H,22,28)
• InChIKey: MLNXCIPTLYPFJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03483860
• PubChem SID: 164286239
• PubChem CID: 2363249

CALCULATED PROPERTIES

• Acid pKa: 7.7479267
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3608189
• LogD (pH = 7.4): 3.209456
• Log P: 3.363227
• Molar Refractivity: 129.6905 cm^3
• Polarizability: 46.863537 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.08

Product Information

• Purity: 95%