3-(3-nitrophenyl)-1,2,4-thiadiazol-5-amine

• ChemBase ID: 43858
• Molecular Formular: C8H6N4O2S
• Molecular Mass: 222.22384
• Monoisotopic Mass: 222.02114645
• SMILES: c1c(cc(cc1)c1nsc(n1)N)[N+](=O)[O-]
• Canonical SMILES: Nc1snc(n1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N4O2S/c9-8-10-7(11-15-8)5-2-1-3-6(4-5)12(13)14/h1-4H,(H2,9,10,11)
• InChIKey: BCMGBDCJXLAHBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 115919-41-0
• MDL Number: MFCD09865008
• PubChem SID: 162048621
• PubChem CID: 23468434

CALCULATED PROPERTIES

• Acid pKa: 14.286865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3987234
• LogD (pH = 7.4): 2.3988433
• Log P: 2.3988447
• Molar Refractivity: 67.9892 cm^3
• Polarizability: 20.598782 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%