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

• ChemBase ID: 264874
• Molecular Formular: C8H6ClN3S
• Molecular Mass: 211.67134
• Monoisotopic Mass: 210.99709589
• SMILES: n1c(nsc1N)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nsc(n1)N
• InChI: InChI=1S/C8H6ClN3S/c9-6-3-1-2-5(4-6)7-11-8(10)13-12-7/h1-4H,(H2,10,11,12)
• InChIKey: HKUJGFWNXMTAPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12137236
• PubChem SID: 164320784
• PubChem CID: 23468447

CALCULATED PROPERTIES

• Acid pKa: 14.289455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0070038
• LogD (pH = 7.4): 3.0071383
• Log P: 3.00714
• Molar Refractivity: 65.4693 cm^3
• Polarizability: 20.54184 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.381

Product Information

• Purity: 95%