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

• ChemBase ID: 54308
• Molecular Formular: C12H14N4S
• Molecular Mass: 246.33136
• Monoisotopic Mass: 246.09391747
• SMILES: c1(c2ccccc2)nsc(n1)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1snc(n1)c1ccccc1
• InChI: InChI=1S/C12H14N4S/c1-2-4-10(5-3-1)11-14-12(17-15-11)16-8-6-13-7-9-16/h1-5,13H,6-9H2
• InChIKey: UMFMHSLRNJBGKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine
• IUPAC Traditional name: 1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine
• Synonyms: 1-(3-Phenyl-[1,2,4]thiadiazol-5-yl)-piperazine; 3-phenyl-5-piperazino-1,2,4-thiadiazole; 1-(3-Phenyl-1,2,4-thiadiazol-5-yl)piperazine; 3-Phenyl-5-piperazin-1-yl-1,2,4-thiadiazole 97%

Database IDs

• CAS Number: 306935-14-8
• MDL Number: MFCD00115115
• PubChem SID: 162059071
• PubChem CID: 2777760

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07733827
• LogD (pH = 7.4): 1.6082559
• Log P: 2.845455
• Molar Refractivity: 81.1481 cm^3
• Polarizability: 26.805956 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-93°C

Safety Information

• Storage Warning: Corrosive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%