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

• ChemBase ID: 43854
• Molecular Formular: C7H6N4S
• Molecular Mass: 178.21434
• Monoisotopic Mass: 178.03131721
• SMILES: n1c(nsc1N)c1ccncc1
• Canonical SMILES: Nc1snc(n1)c1ccncc1
• InChI: InChI=1S/C7H6N4S/c8-7-10-6(11-12-7)5-1-3-9-4-2-5/h1-4H,(H2,8,10,11)
• InChIKey: KRBQJJDPWOTAQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 35115-35-6
• MDL Number: MFCD09865004
• PubChem SID: 162048617
• PubChem CID: 21928493

CALCULATED PROPERTIES

• Acid pKa: 14.286069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.207918
• LogD (pH = 7.4): 1.2091687
• Log P: 1.2091846
• Molar Refractivity: 58.5076 cm^3
• Polarizability: 17.767498 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%