1,2,4-thiadiazol-5-amine

• ChemBase ID: 24594
• Molecular Formular: C2H3N3S
• Molecular Mass: 101.13032
• Monoisotopic Mass: 101.00476811
• SMILES: n1c(snc1)N
• Canonical SMILES: Nc1ncns1
• InChI: InChI=1S/C2H3N3S/c3-2-4-1-5-6-2/h1H,(H2,3,4,5)
• InChIKey: VJHTZTZXOKVQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 1,2,4-thiadiazol-5-amine
• Synonyms: 1,2,4-Thiadiazol-5-amine

Database IDs

• CAS Number: 7552-07-0
• MDL Number: MFCD01102171
• PubChem SID: 160987901
• PubChem CID: 290274

CALCULATED PROPERTIES

• Acid pKa: 14.293071
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18826765
• LogD (pH = 7.4): 0.18836732
• Log P: 0.18836865
• Molar Refractivity: 25.2534 cm^3
• Polarizability: 8.503553 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%