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

• ChemBase ID: 86878
• Molecular Formular: C17H19Cl2N5S
• Molecular Mass: 396.33726
• Monoisotopic Mass: 395.07382199
• SMILES: n1(c(nnc1S)c1cc(nn1Cc1c(cc(cc1)Cl)Cl)C(C)(C)C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1nc(cc1c1nnc(n1C)S)C(C)(C)C
• InChI: InChI=1S/C17H19Cl2N5S/c1-17(2,3)14-8-13(15-20-21-16(25)23(15)4)24(22-14)9-10-5-6-11(18)7-12(10)19/h5-8H,9H2,1-4H3,(H,21,25)
• InChIKey: JNKOCLTVNMSVPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 306937-18-8
• MDL Number: MFCD01765440
• PubChem SID: 162073994
• PubChem CID: 2747271

CALCULATED PROPERTIES

• Acid pKa: 7.5602965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1278176
• LogD (pH = 7.4): 4.9144297
• Log P: 5.131558
• Molar Refractivity: 128.0074 cm^3
• Polarizability: 40.564976 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false