5-(4-methylphenyl)-1,2,4-thiadiazole

• ChemBase ID: 85995
• Molecular Formular: C9H8N2S
• Molecular Mass: 176.23822
• Monoisotopic Mass: 176.04081927
• SMILES: n1c(c2ccc(cc2)C)snc1
• Canonical SMILES: Cc1ccc(cc1)c1ncns1
• InChI: InChI=1S/C9H8N2S/c1-7-2-4-8(5-3-7)9-10-6-11-12-9/h2-6H,1H3
• InChIKey: AMMKYYUZGBXXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-1,2,4-thiadiazole
• IUPAC Traditional name: 5-(4-methylphenyl)-1,2,4-thiadiazole
• Synonyms: 5-(4-Methylphenyl)-1,2,4-thiadiazole

Database IDs

• CAS Number: 175205-59-1
• MDL Number: MFCD00085136
• PubChem SID: 162073111
• PubChem CID: 2739677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.871234
• LogD (pH = 7.4): 2.8712363
• Log P: 2.8712363
• Molar Refractivity: 61.2225 cm^3
• Polarizability: 19.287914 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-64°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%