5-{3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-1H-pyrazol-5-yl}-4-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 73389
• Molecular Formular: C22H21Cl2N5S
• Molecular Mass: 458.40664
• Monoisotopic Mass: 457.08947206
• SMILES: n1c(c2cc(nn2Cc2ccc(cc2Cl)Cl)C(C)(C)C)n(c2ccccc2)c(n1)S
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1nc(cc1c1nnc(n1c1ccccc1)S)C(C)(C)C
• InChI: InChI=1S/C22H21Cl2N5S/c1-22(2,3)19-12-18(28(27-19)13-14-9-10-15(23)11-17(14)24)20-25-26-21(30)29(20)16-7-5-4-6-8-16/h4-12H,13H2,1-3H3,(H,26,30)
• InChIKey: GVLLQNNXEVWJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-1H-pyrazol-5-yl}-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-{5-tert-butyl-2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl}-4-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 5-[3-(tert-Butyl-1-(2,4-dichlorobenzyl)-1H-pyrazol-5-yl]-4-phenyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD01571379
• PubChem SID: 162038309
• PubChem CID: 2735668

CALCULATED PROPERTIES

• Acid pKa: 7.6715302
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.006967
• LogD (pH = 7.4): 5.830226
• Log P: 6.0099
• Molar Refractivity: 158.1043 cm^3
• Polarizability: 49.0514 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 242-245°C

Safety Information

• Storage Warning: Irritant