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

• ChemBase ID: 230339
• Molecular Formular: C19H26N4O3S2
• Molecular Mass: 422.56474
• Monoisotopic Mass: 422.14463271
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c2n(c(nn2)S)C2CCCCCC2)ccc1
• Canonical SMILES: Sc1nnc(n1C1CCCCCC1)c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C19H26N4O3S2/c24-28(25,22-10-12-26-13-11-22)17-9-5-6-15(14-17)18-20-21-19(27)23(18)16-7-3-1-2-4-8-16/h5-6,9,14,16H,1-4,7-8,10-13H2,(H,21,27)
• InChIKey: YYGUEIOMUXCLSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03651676
• PubChem SID: 164286249
• PubChem CID: 2363783

CALCULATED PROPERTIES

• Acid pKa: 7.654848
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.995978
• LogD (pH = 7.4): 2.8158698
• Log P: 2.9989493
• Molar Refractivity: 123.3514 cm^3
• Polarizability: 44.303368 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.577

Product Information

• Purity: 95%