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

• ChemBase ID: 230319
• Molecular Formular: C17H14N4S3
• Molecular Mass: 370.51486
• Monoisotopic Mass: 370.03805947
• SMILES: n1(c(nnc1CSc1nc2c(s1)cccc2)S)Cc1ccccc1
• Canonical SMILES: Sc1nnc(n1Cc1ccccc1)CSc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H14N4S3/c22-16-20-19-15(21(16)10-12-6-2-1-3-7-12)11-23-17-18-13-8-4-5-9-14(13)24-17/h1-9H,10-11H2,(H,20,22)
• InChIKey: LXGMSKVXSZRJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03651658
• PubChem SID: 164286229
• PubChem CID: 2363756

CALCULATED PROPERTIES

• Acid pKa: 7.558688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.555239
• LogD (pH = 7.4): 4.3411846
• Log P: 4.5589294
• Molar Refractivity: 103.6115 cm^3
• Polarizability: 40.494488 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.171

Product Information

• Purity: 95%