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

• ChemBase ID: 284695
• Molecular Formular: C8H14N4S
• Molecular Mass: 198.28856
• Monoisotopic Mass: 198.09391747
• SMILES: n1c(snc1CC)N1CCNCC1
• Canonical SMILES: CCc1nsc(n1)N1CCNCC1
• InChI: InChI=1S/C8H14N4S/c1-2-7-10-8(13-11-7)12-5-3-9-4-6-12/h9H,2-6H2,1H3
• InChIKey: XWASAOJLRJWZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazine
• IUPAC Traditional name: 1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazine
• Synonyms: 1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazine

Database IDs

• MDL Number: MFCD11847086
• PubChem SID: 180670226
• PubChem CID: 53403990

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2752936
• LogD (pH = 7.4): 0.40905064
• Log P: 1.6510853
• Molar Refractivity: 54.9883 cm^3
• Polarizability: 20.169235 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.839

Product Information

• Purity: 95%