5-[2-(3,6-dichloro-9H-carbazol-9-yl)ethyl]-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 240069
• Molecular Formular: C20H18Cl2N4S
• Molecular Mass: 417.35472
• Monoisotopic Mass: 416.06292296
• SMILES: n1(c(nnc1CCn1c2c(c3c1ccc(c3)Cl)cc(cc2)Cl)S)CC(=C)C
• Canonical SMILES: CC(=C)Cn1c(nnc1S)CCn1c2ccc(cc2c2c1ccc(c2)Cl)Cl
• InChI: InChI=1S/C20H18Cl2N4S/c1-12(2)11-26-19(23-24-20(26)27)7-8-25-17-5-3-13(21)9-15(17)16-10-14(22)4-6-18(16)25/h3-6,9-10H,1,7-8,11H2,2H3,(H,24,27)
• InChIKey: AONPIOZMEQYYBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3,6-dichloro-9H-carbazol-9-yl)ethyl]-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[2-(3,6-dichlorocarbazol-9-yl)ethyl]-4-(2-methylprop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 5-[2-(3,6-dichloro-9H-carbazol-9-yl)ethyl]-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD01166536
• PubChem SID: 164295979
• PubChem CID: 1016057

CALCULATED PROPERTIES

• Acid pKa: 7.9956565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4524884
• LogD (pH = 7.4): 5.360035
• Log P: 5.454126
• Molar Refractivity: 115.613 cm^3
• Polarizability: 46.005974 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.257

Product Information

• Purity: 95%