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

• ChemBase ID: 273011
• Molecular Formular: C8H6ClN3S
• Molecular Mass: 211.67134
• Monoisotopic Mass: 210.99709589
• SMILES: n1c(nsc1N)c1c(Cl)cccc1
• Canonical SMILES: Nc1snc(n1)c1ccccc1Cl
• InChI: InChI=1S/C8H6ClN3S/c9-6-4-2-1-3-5(6)7-11-8(10)13-12-7/h1-4H,(H2,10,11,12)
• InChIKey: MFNFEBRFRBJSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11574281
• PubChem SID: 164328921
• PubChem CID: 15229854

CALCULATED PROPERTIES

• Acid pKa: 14.263633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0070593
• LogD (pH = 7.4): 3.007139
• Log P: 3.00714
• Molar Refractivity: 65.4693 cm^3
• Polarizability: 20.56018 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.131

Product Information

• Purity: 95%