1-benzyl-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine

• ChemBase ID: 124046
• Molecular Formular: C13H15ClN4S
• Molecular Mass: 294.803
• Monoisotopic Mass: 294.07059518
• SMILES: c1(c(nsn1)Cl)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Clc1nsnc1N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H15ClN4S/c14-12-13(16-19-15-12)18-8-6-17(7-9-18)10-11-4-2-1-3-5-11/h1-5H,6-10H2
• InChIKey: IUKYYNDOMNJARO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine
• IUPAC Traditional name: 1-benzyl-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine
• Synonyms: 3-(4-benzylpiperazin-1-yl)-4-chloro-1,2,5-thiadiazole

Database IDs

• PubChem SID: 162218399
• PubChem CID: 43426949

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6225512
• LogD (pH = 7.4): 3.4234369
• Log P: 3.4540133
• Molar Refractivity: 82.1051 cm^3
• Polarizability: 29.971775 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true