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

• ChemBase ID: 234724
• Molecular Formular: C14H18N4O2S2
• Molecular Mass: 338.44832
• Monoisotopic Mass: 338.08711784
• SMILES: S(=O)(=O)(N1CCCC1)c1cc(c2n(c(nn2)S)CC)ccc1
• Canonical SMILES: CCn1c(S)nnc1c1cccc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H18N4O2S2/c1-2-18-13(15-16-14(18)21)11-6-5-7-12(10-11)22(19,20)17-8-3-4-9-17/h5-7,10H,2-4,8-9H2,1H3,(H,16,21)
• InChIKey: HMOVMLOEUGBELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06337052
• PubChem SID: 164290634
• PubChem CID: 2120348

CALCULATED PROPERTIES

• Acid pKa: 7.4677024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.73168
• LogD (pH = 7.4): 1.481427
• Log P: 1.736216
• Molar Refractivity: 100.9513 cm^3
• Polarizability: 35.128536 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.204

Product Information

• Purity: 95%