5-hydrazinyl-3-(thiophen-2-yl)-1,2,4-thiadiazole

• ChemBase ID: 74087
• Molecular Formular: C6H6N4S2
• Molecular Mass: 198.26864
• Monoisotopic Mass: 198.00338821
• SMILES: s1c(ccc1)c1nsc(n1)NN
• Canonical SMILES: NNc1snc(n1)c1cccs1
• InChI: InChI=1S/C6H6N4S2/c7-9-6-8-5(10-12-6)4-2-1-3-11-4/h1-3H,7H2,(H,8,9,10)
• InChIKey: NCVBJRBPVNOUEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydrazinyl-3-(thiophen-2-yl)-1,2,4-thiadiazole
• IUPAC Traditional name: 5-hydrazinyl-3-(thiophen-2-yl)-1,2,4-thiadiazole
• Synonyms: 5-Hydrazino-3-(thien-2-yl)-1,2,4-thiadiazole 95%

Database IDs

• MDL Number: MFCD00833101
• PubChem SID: 162039006
• PubChem CID: 2736528

CALCULATED PROPERTIES

• Acid pKa: -0.602815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7305506
• LogD (pH = 7.4): 0.7314104
• Log P: 2.2020154
• Molar Refractivity: 62.5607 cm^3
• Polarizability: 18.812613 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172°C

Safety Information

• Storage Warning: Irritant