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

• ChemBase ID: 113879
• Molecular Formular: C8H9N5S2
• Molecular Mass: 239.32056
• Monoisotopic Mass: 239.02993731
• SMILES: n1(c(nnc1CSc1ncccn1)S)C
• Canonical SMILES: Cn1c(CSc2ncccn2)nnc1S
• InChI: InChI=1S/C8H9N5S2/c1-13-6(11-12-8(13)14)5-15-7-9-3-2-4-10-7/h2-4H,5H2,1H3,(H,12,14)
• InChIKey: YJTSKCYTXMSFQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04971872
• PubChem SID: 162098784
• PubChem CID: 2049965

CALCULATED PROPERTIES

• Acid pKa: 7.1589856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7560803
• LogD (pH = 7.4): 0.35467172
• Log P: 0.76525587
• Molar Refractivity: 65.0652 cm^3
• Polarizability: 23.84605 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.228

Product Information

• Purity: 95+%