5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 113883
• Molecular Formular: C15H14FN5S2
• Molecular Mass: 347.4335632
• Monoisotopic Mass: 347.06746569
• SMILES: n1(c(nnc1CSc1nc(cc(n1)C)C)S)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(nnc1S)CSc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H14FN5S2/c1-9-7-10(2)18-14(17-9)23-8-13-19-20-15(22)21(13)12-5-3-11(16)4-6-12/h3-7H,8H2,1-2H3,(H,20,22)
• InChIKey: ILZJNBGGKIKYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-(4-fluorophenyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-{[(4,6-dimethylpyrimidin-2-yl)thio]methyl}-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04971883
• PubChem SID: 162098879
• PubChem CID: 2049980

CALCULATED PROPERTIES

• Acid pKa: 7.231462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3252153
• LogD (pH = 7.4): 1.9609971
• Log P: 2.3369
• Molar Refractivity: 104.5615 cm^3
• Polarizability: 35.51934 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.59

Product Information

• Purity: 95+%