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

• ChemBase ID: 113880
• Molecular Formular: C13H11N5S2
• Molecular Mass: 301.38994
• Monoisotopic Mass: 301.04558738
• SMILES: n1(c(nnc1CSc1ncccn1)S)c1ccccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)CSc1ncccn1
• InChI: InChI=1S/C13H11N5S2/c19-13-17-16-11(9-20-12-14-7-4-8-15-12)18(13)10-5-2-1-3-6-10/h1-8H,9H2,(H,17,19)
• InChIKey: ICSAYTWQROEDKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04448837
• PubChem SID: 162100167
• PubChem CID: 2049967

CALCULATED PROPERTIES

• Acid pKa: 7.4072146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.850919
• LogD (pH = 7.4): 1.5705899
• Log P: 1.8562
• Molar Refractivity: 95.1621 cm^3
• Polarizability: 32.32371 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.882

Product Information

• Purity: 95+%