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

• ChemBase ID: 230353
• Molecular Formular: C16H22N4O3S2
• Molecular Mass: 382.50088
• Monoisotopic Mass: 382.11333258
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N2CCOCC2)ccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(S)nnc1c1cccc(c1)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C16H22N4O3S2/c1-12(2)11-20-15(17-18-16(20)24)13-4-3-5-14(10-13)25(21,22)19-6-8-23-9-7-19/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,24)
• InChIKey: MZTUDDKHXSNMNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03653061
• PubChem SID: 164286263
• PubChem CID: 2375957

CALCULATED PROPERTIES

• Acid pKa: 7.5775385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9958739
• LogD (pH = 7.4): 1.7888246
• Log P: 1.9994133
• Molar Refractivity: 111.4804 cm^3
• Polarizability: 39.515793 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.444

Product Information

• Purity: 95%