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

• ChemBase ID: 101620
• Molecular Formular: C8H9N3S3
• Molecular Mass: 243.37216
• Monoisotopic Mass: 242.9958603
• SMILES: n1(c(nnc1CSc1sccc1)S)C
• Canonical SMILES: Cn1c(CSc2cccs2)nnc1S
• InChI: InChI=1S/C8H9N3S3/c1-11-6(9-10-8(11)12)5-14-7-3-2-4-13-7/h2-4H,5H2,1H3,(H,10,12)
• InChIKey: ZSELYSPKDJZLFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[(thiophen-2-ylsulfanyl)methyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-methyl-5-[(thiophen-2-ylsulfanyl)methyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-methyl-5-[(2-thienylthio)methyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 448947-84-0
• MDL Number: MFCD00277532
• PubChem SID: 162088034
• PubChem CID: 2820639

CALCULATED PROPERTIES

• Acid pKa: 7.4731956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9519508
• LogD (pH = 7.4): 1.7039838
• Log P: 1.9564182
• Molar Refractivity: 64.7206 cm^3
• Polarizability: 24.26769 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%