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

• ChemBase ID: 231506
• Molecular Formular: C11H10N4S3
• Molecular Mass: 294.4189
• Monoisotopic Mass: 294.00675934
• SMILES: n1(c(nnc1CSc1nc2c(s1)cccc2)S)C
• Canonical SMILES: Cn1c(CSc2nc3c(s2)cccc3)nnc1S
• InChI: InChI=1S/C11H10N4S3/c1-15-9(13-14-10(15)16)6-17-11-12-7-4-2-3-5-8(7)18-11/h2-5H,6H2,1H3,(H,14,16)
• InChIKey: KVNBVHCJAUXKPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02329957
• PubChem SID: 164287416
• PubChem CID: 704306

CALCULATED PROPERTIES

• Acid pKa: 7.366854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8287559
• LogD (pH = 7.4): 2.5337574
• Log P: 2.8344562
• Molar Refractivity: 78.9989 cm^3
• Polarizability: 30.89792 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.403

Product Information

• Purity: 95%