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

• ChemBase ID: 11011
• Molecular Formular: C8H6N4O2S
• Molecular Mass: 222.22384
• Monoisotopic Mass: 222.02114645
• SMILES: s1c(nnc1N)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: Nc1nnc(s1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N4O2S/c9-8-11-10-7(15-8)5-2-1-3-6(4-5)12(13)14/h1-4H,(H2,9,11)
• InChIKey: IQTFBFZCUYGFES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 833-47-6
• MDL Number: MFCD00453655
• PubChem SID: 160974318
• PubChem CID: 256343

CALCULATED PROPERTIES

• Acid pKa: 14.810815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5683643
• LogD (pH = 7.4): 1.5683703
• Log P: 1.5683703
• Molar Refractivity: 67.9892 cm^3
• Polarizability: 20.601763 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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