5-(pyridin-2-yl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 259957
• Molecular Formular: C7H6N4S
• Molecular Mass: 178.21434
• Monoisotopic Mass: 178.03131721
• SMILES: s1c(nnc1N)c1ncccc1
• Canonical SMILES: Nc1nnc(s1)c1ccccn1
• InChI: InChI=1S/C7H6N4S/c8-7-11-10-6(12-7)5-3-1-2-4-9-5/h1-4H,(H2,8,11)
• InChIKey: XRSWPYZJJLNMNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05740063
• PubChem SID: 164315867
• PubChem CID: 199035

CALCULATED PROPERTIES

• Acid pKa: 14.403789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7965601
• LogD (pH = 7.4): 0.796564
• Log P: 0.7965641
• Molar Refractivity: 58.1356 cm^3
• Polarizability: 17.78235 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): 0.312

Product Information

• Purity: 95%