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

• ChemBase ID: 230314
• Molecular Formular: C12H12N4S3
• Molecular Mass: 308.44548
• Monoisotopic Mass: 308.0224094
• SMILES: n1(c(nnc1CSc1nc2c(s1)cccc2)S)CC
• Canonical SMILES: CCn1c(CSc2nc3c(s2)cccc3)nnc1S
• InChI: InChI=1S/C12H12N4S3/c1-2-16-10(14-15-11(16)17)7-18-12-13-8-5-3-4-6-9(8)19-12/h3-6H,2,7H2,1H3,(H,15,17)
• InChIKey: PLNMBESTBNRYQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03651661
• PubChem SID: 164286224
• PubChem CID: 2363757

CALCULATED PROPERTIES

• Acid pKa: 7.4353337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1863837
• LogD (pH = 7.4): 2.922292
• Log P: 3.1912642
• Molar Refractivity: 83.7475 cm^3
• Polarizability: 32.73816 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.932

Product Information

• Purity: 95%