2-hydrazinyl-5-phenyl-1,3,4-thiadiazole

• ChemBase ID: 262093
• Molecular Formular: C8H8N4S
• Molecular Mass: 192.24092
• Monoisotopic Mass: 192.04696728
• SMILES: s1c(nnc1c1ccccc1)NN
• Canonical SMILES: NNc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C8H8N4S/c9-10-8-12-11-7(13-8)6-4-2-1-3-5-6/h1-5H,9H2,(H,10,12)
• InChIKey: COYPLZXSHTZYFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-5-phenyl-1,3,4-thiadiazole
• IUPAC Traditional name: 2-hydrazinyl-5-phenyl-1,3,4-thiadiazole
• Synonyms: 2-hydrazinyl-5-phenyl-1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD01363966
• PubChem SID: 164318003
• PubChem CID: 253148

CALCULATED PROPERTIES

• Acid pKa: 2.9403913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9031181
• LogD (pH = 7.4): 0.904292
• Log P: 1.8489548
• Molar Refractivity: 65.6708 cm^3
• Polarizability: 20.076439 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.102

Product Information

• Purity: 95%