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

• ChemBase ID: 230375
• Molecular Formular: C16H22N4O3S2
• Molecular Mass: 382.50088
• Monoisotopic Mass: 382.11333258
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c2n(c(nn2)S)C(CC)C)ccc1
• Canonical SMILES: CCC(n1c(S)nnc1c1cccc(c1)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C16H22N4O3S2/c1-3-12(2)20-15(17-18-16(20)24)13-5-4-6-14(11-13)25(21,22)19-7-9-23-10-8-19/h4-6,11-12H,3,7-10H2,1-2H3,(H,18,24)
• InChIKey: WFESXXSTUISWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03651756
• PubChem SID: 164286285
• PubChem CID: 3559618

CALCULATED PROPERTIES

• Acid pKa: 7.5750976
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.047459
• LogD (pH = 7.4): 1.8395101
• Log P: 2.0510154
• Molar Refractivity: 111.4276 cm^3
• Polarizability: 39.515747 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.354

Product Information

• Purity: 95%