3-cyclopropyl-1,2,4-thiadiazol-5-amine

• ChemBase ID: 43860
• Molecular Formular: C5H7N3S
• Molecular Mass: 141.19418
• Monoisotopic Mass: 141.03606824
• SMILES: n1c(nsc1N)C1CC1
• Canonical SMILES: Nc1snc(n1)C1CC1
• InChI: InChI=1S/C5H7N3S/c6-5-7-4(8-9-5)3-1-2-3/h3H,1-2H2,(H2,6,7,8)
• InChIKey: PWMKMGJWPFSQIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-cyclopropyl-1,2,4-thiadiazol-5-amine
• Synonyms: 3-Cyclopropyl-1,2,4-thiadiazol-5-amine; 5-Amino-3-cyclopropyl-1,2,4-thiadiazole; 3-Cyclopropyl-1,2,4-thiadiazol-5-amine

Database IDs

• CAS Number: 762272-35-5
• MDL Number: MFCD09865010
• PubChem SID: 162048623
• PubChem CID: 23092533

CALCULATED PROPERTIES

• Acid pKa: 14.410372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3143588
• LogD (pH = 7.4): 1.3148036
• Log P: 1.3148093
• Molar Refractivity: 37.277 cm^3
• Polarizability: 13.160948 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 150 °C

Safety Information

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

Product Information

• Purity: >95%