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

• ChemBase ID: 100231
• Molecular Formular: C17H20FN5S
• Molecular Mass: 345.4376032
• Monoisotopic Mass: 345.14234489
• SMILES: n1c(c2cc(nn2Cc2ccc(cc2)F)C(C)(C)C)n(c(n1)S)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(cc1c1nnc(n1C)S)C(C)(C)C
• InChI: InChI=1S/C17H20FN5S/c1-17(2,3)14-9-13(15-19-20-16(24)22(15)4)23(21-14)10-11-5-7-12(18)8-6-11/h5-9H,10H2,1-4H3,(H,20,24)
• InChIKey: PPIFOJZKKHHVEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-tert-butyl-1-[(4-fluorophenyl)methyl]-1H-pyrazol-5-yl}-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-{5-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazol-3-yl}-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-[3-(tert-Butyl)-1-(4-fluorobenzyl)-1H-pyrazol-5-yl]-4-methyl-4H-1,2,4-triazole-3-thiol 97%

Database IDs

• MDL Number: MFCD00208093
• PubChem SID: 162086375
• PubChem CID: 2773451

CALCULATED PROPERTIES

• Acid pKa: 7.842858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0641584
• LogD (pH = 7.4): 3.938239
• Log P: 4.0661707
• Molar Refractivity: 118.6142 cm^3
• Polarizability: 36.46769 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-216°C

Safety Information

• Storage Warning: Irritant/Stench