3-(3-phenoxyphenyl)-1,2,4-thiadiazol-5-amine

• ChemBase ID: 274643
• Molecular Formular: C14H11N3OS
• Molecular Mass: 269.32164
• Monoisotopic Mass: 269.06228299
• SMILES: n1c(nsc1N)c1cc(Oc2ccccc2)ccc1
• Canonical SMILES: Nc1snc(n1)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C14H11N3OS/c15-14-16-13(17-19-14)10-5-4-8-12(9-10)18-11-6-2-1-3-7-11/h1-9H,(H2,15,16,17)
• InChIKey: ZAIUMGPYWKFFGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-phenoxyphenyl)-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-(3-phenoxyphenyl)-1,2,4-thiadiazol-5-amine
• Synonyms: 3-(3-phenoxyphenyl)-1,2,4-thiadiazol-5-amine

Database IDs

• MDL Number: MFCD12682772
• PubChem SID: 164330553
• PubChem CID: 43556136

CALCULATED PROPERTIES

• Acid pKa: 14.287361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8983135
• LogD (pH = 7.4): 3.898442
• Log P: 3.8984437
• Molar Refractivity: 86.9053 cm^3
• Polarizability: 28.96924 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 3.757

Product Information

• Purity: 95%