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

• ChemBase ID: 268870
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: n1c(nsc1N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nsc(n1)N
• InChI: InChI=1S/C9H9N3OS/c1-13-7-4-2-3-6(5-7)8-11-9(10)14-12-8/h2-5H,1H3,(H2,10,11,12)
• InChIKey: OQPXWQMYTDLODL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12137231
• PubChem SID: 164324780
• PubChem CID: 43556066

CALCULATED PROPERTIES

• Acid pKa: 14.287495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2467363
• LogD (pH = 7.4): 2.246866
• Log P: 2.2468677
• Molar Refractivity: 67.1277 cm^3
• Polarizability: 21.174189 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.691

Product Information

• Purity: 95%