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

• ChemBase ID: 12548
• Molecular Formular: C7H6N4S
• Molecular Mass: 178.21434
• Monoisotopic Mass: 178.03131721
• SMILES: s1c(nnc1N)c1cnccc1
• Canonical SMILES: Nc1nnc(s1)c1cccnc1
• InChI: InChI=1S/C7H6N4S/c8-7-11-10-6(12-7)5-2-1-3-9-4-5/h1-4H,(H2,8,11)
• InChIKey: MCYHQUZTYSVDHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 68787-52-0
• MDL Number: MFCD00469439
• PubChem SID: 160975855
• PubChem CID: 199037

CALCULATED PROPERTIES

• Acid pKa: 14.702607
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40103436
• LogD (pH = 7.4): 0.41059023
• Log P: 0.41071376
• Molar Refractivity: 58.5076 cm^3
• Polarizability: 17.772736 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%