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

• ChemBase ID: 101767
• Molecular Formular: C8H6ClN3S
• Molecular Mass: 211.67134
• Monoisotopic Mass: 210.99709589
• SMILES: n1c(snc1N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1snc(n1)N
• InChI: InChI=1S/C8H6ClN3S/c9-6-3-1-5(2-4-6)7-11-8(10)12-13-7/h1-4H,(H2,10,12)
• InChIKey: XVSZVIZTUWVCFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89894-30-4
• MDL Number: MFCD05865131
• PubChem SID: 162086830
• PubChem CID: 2794757

CALCULATED PROPERTIES

• Acid pKa: 14.502186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8115761
• LogD (pH = 7.4): 2.8117177
• Log P: 2.8117197
• Molar Refractivity: 65.6325 cm^3
• Polarizability: 20.538412 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.135

Product Information

• Purity: 95+%; 97%