3-methyl-5-phenyl-1,2,4-thiadiazole

• ChemBase ID: 86019
• Molecular Formular: C9H8N2S
• Molecular Mass: 176.23822
• Monoisotopic Mass: 176.04081927
• SMILES: n1c(c2ccccc2)snc1C
• Canonical SMILES: Cc1nsc(n1)c1ccccc1
• InChI: InChI=1S/C9H8N2S/c1-7-10-9(12-11-7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: ADYVSGWOTNOSMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-phenyl-1,2,4-thiadiazole
• IUPAC Traditional name: 3-methyl-5-phenyl-1,2,4-thiadiazole
• Synonyms: 3-methyl-5-phenyl-1,2,4-thiadiazole

Database IDs

• CAS Number: 50483-77-7
• MDL Number: MFCD00085135
• PubChem SID: 162073135
• PubChem CID: 2797141

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.743816
• LogD (pH = 7.4): 2.7438493
• Log P: 2.7438498
• Molar Refractivity: 60.8057 cm^3
• Polarizability: 19.277657 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true