5-[2-(9H-carbazol-9-yl)ethyl]-4-cyclohexyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 240062
• Molecular Formular: C22H24N4S
• Molecular Mass: 376.51776
• Monoisotopic Mass: 376.17216779
• SMILES: n1(c(nnc1CCn1c2c(c3c1cccc3)cccc2)S)C1CCCCC1
• Canonical SMILES: Sc1nnc(n1C1CCCCC1)CCn1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H24N4S/c27-22-24-23-21(26(22)16-8-2-1-3-9-16)14-15-25-19-12-6-4-10-17(19)18-11-5-7-13-20(18)25/h4-7,10-13,16H,1-3,8-9,14-15H2,(H,24,27)
• InChIKey: IJQULVXOXZHRAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(9H-carbazol-9-yl)ethyl]-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[2-(carbazol-9-yl)ethyl]-4-cyclohexyl-1,2,4-triazole-3-thiol
• Synonyms: 5-[2-(9H-carbazol-9-yl)ethyl]-4-cyclohexyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD01408816
• PubChem SID: 164295972
• PubChem CID: 1677708

CALCULATED PROPERTIES

• Acid pKa: 8.185839
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0695257
• LogD (pH = 7.4): 5.007493
• Log P: 5.0706964
• Molar Refractivity: 113.5729 cm^3
• Polarizability: 45.48275 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.632

Product Information

• Purity: 95%