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

• ChemBase ID: 230091
• Molecular Formular: C18H18N4O2S2
• Molecular Mass: 386.49112
• Monoisotopic Mass: 386.08711784
• SMILES: S(=O)(=O)(N1CCCC1)c1cc(c2n(c(nn2)S)c2ccccc2)ccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)c1cccc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H18N4O2S2/c23-26(24,21-11-4-5-12-21)16-10-6-7-14(13-16)17-19-20-18(25)22(17)15-8-2-1-3-9-15/h1-3,6-10,13H,4-5,11-12H2,(H,20,25)
• InChIKey: RCHYITZQQLSNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03150684
• PubChem SID: 164286001
• PubChem CID: 2342030

CALCULATED PROPERTIES

• Acid pKa: 7.562529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5810292
• LogD (pH = 7.4): 2.3656814
• Log P: 2.5847
• Molar Refractivity: 126.2996 cm^3
• Polarizability: 41.7783 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.561

Product Information

• Purity: 95%