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

• ChemBase ID: 230125
• Molecular Formular: C16H12N4S3
• Molecular Mass: 356.48828
• Monoisotopic Mass: 356.0224094
• SMILES: n1(c(nnc1CSc1nc2c(s1)cccc2)S)c1ccccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)CSc1nc2c(s1)cccc2
• InChI: InChI=1S/C16H12N4S3/c21-15-19-18-14(20(15)11-6-2-1-3-7-11)10-22-16-17-12-8-4-5-9-13(12)23-16/h1-9H,10H2,(H,19,21)
• InChIKey: DEYCSCCQLNRYNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(Benzothiazol-2-ylsulfanylmethyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• CAS Number: 116710-50-0
• MDL Number: MFCD02162627
• PubChem SID: 164286035
• PubChem CID: 1185870

CALCULATED PROPERTIES

• Acid pKa: 7.5359497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.040496
• LogD (pH = 7.4): 3.8148715
• Log P: 4.0444
• Molar Refractivity: 109.0958 cm^3
• Polarizability: 39.41795 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.289

Product Information

• Purity: 95%