4-(4-fluorophenyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 113881
• Molecular Formular: C13H10FN5S2
• Molecular Mass: 319.3804032
• Monoisotopic Mass: 319.03616557
• SMILES: n1(c(nnc1CSc1ncccn1)S)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(nnc1S)CSc1ncccn1
• InChI: InChI=1S/C13H10FN5S2/c14-9-2-4-10(5-3-9)19-11(17-18-13(19)20)8-21-12-15-6-1-7-16-12/h1-7H,8H2,(H,18,20)
• InChIKey: NMDATEPDJDKNIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(4-fluorophenyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-(4-fluorophenyl)-5-[(pyrimidin-2-ylthio)methyl]-4{H}-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04971875
• PubChem SID: 162099381
• PubChem CID: 2049971

CALCULATED PROPERTIES

• Acid pKa: 7.0723186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9844652
• LogD (pH = 7.4): 1.5258123
• Log P: 1.9957
• Molar Refractivity: 95.3785 cm^3
• Polarizability: 31.999819 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.035

Product Information

• Purity: 95+%