3-[3-(cyclopentylsulfanyl)-5-[4-(4-methanesulfonylphenyl)-3-methylphenoxymethyl]-4H-1,2,4-triazol-4-yl]pyridine

• ChemBase ID: 313158
• Molecular Formular: C27H28N4O3S2
• Molecular Mass: 520.66622
• Monoisotopic Mass: 520.16028278
• SMILES: c1ccncc1n1c(nnc1COc1ccc(c(c1)C)c1ccc(cc1)S(=O)(=O)C)SC1CCCC1
• Canonical SMILES: Cc1cc(OCc2nnc(n2c2cccnc2)SC2CCCC2)ccc1c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C27H28N4O3S2/c1-19-16-22(11-14-25(19)20-9-12-24(13-10-20)36(2,32)33)34-18-26-29-30-27(35-23-7-3-4-8-23)31(26)21-6-5-15-28-17-21/h5-6,9-17,23H,3-4,7-8,18H2,1-2H3
• InChIKey: UJGTUKMAJVCBIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(cyclopentylsulfanyl)-5-[4-(4-methanesulfonylphenyl)-3-methylphenoxymethyl]-4H-1,2,4-triazol-4-yl]pyridine
• IUPAC Traditional name: 3-[3-(cyclopentylsulfanyl)-5-[4-(4-methanesulfonylphenyl)-3-methylphenoxymethyl]-1,2,4-triazol-4-yl]pyridine
• Synonyms: NMS-873

Database IDs

• CAS Number: 1418013-75-8

CALCULATED PROPERTIES

• Acid pKa: 19.699478
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.5319734
• LogD (pH = 7.4): 4.656898
• Log P: 4.658823
• Molar Refractivity: 155.3933 cm^3
• Polarizability: 57.98993 Å^3
• Polar Surface Area: 86.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: p97

Product Information

• Salt Data: Free Base