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

• ChemBase ID: 35429
• Molecular Formular: C7H11ClN4S
• Molecular Mass: 218.70704
• Monoisotopic Mass: 218.03929505
• SMILES: c1(c(nsn1)Cl)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nsnc1Cl
• InChI: InChI=1S/C7H11ClN4S/c1-11-2-4-12(5-3-11)7-6(8)9-13-10-7/h2-5H2,1H3
• InChIKey: ZRMQQSPQSSQVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylpiperazine
• IUPAC Traditional name: 1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylpiperazine
• Synonyms: 1-(4-Chloro-1,2,5-thiadiazol-3-yl)-4-methylpiperazine; 3-chloro-4-(4-methylpiperazin-1-yl)-1,2,5-thiadiazole

Database IDs

• CAS Number: 870987-89-6
• MDL Number: MFCD05668091
• PubChem SID: 160998736
• PubChem CID: 2772139

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1496147
• LogD (pH = 7.4): 1.7144756
• Log P: 1.7295402
• Molar Refractivity: 57.4925 cm^3
• Polarizability: 20.460575 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false