2,1,3-benzothiadiazole-5-carbohydrazide

• ChemBase ID: 84004
• Molecular Formular: C7H6N4OS
• Molecular Mass: 194.21374
• Monoisotopic Mass: 194.02623183
• SMILES: s1nc2c(n1)ccc(c2)C(=O)NN
• Canonical SMILES: NNC(=O)c1ccc2c(c1)nsn2
• InChI: InChI=1S/C7H6N4OS/c8-9-7(12)4-1-2-5-6(3-4)11-13-10-5/h1-3H,8H2,(H,9,12)
• InChIKey: QBHDYUKMWYFFCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzothiadiazole-5-carbohydrazide
• IUPAC Traditional name: 2,1,3-benzothiadiazole-5-carbohydrazide
• Synonyms: 2,1,3-Benzothiadiazole-5-carbohydrazide

Database IDs

• CAS Number: 98550-17-5
• MDL Number: MFCD00126469
• PubChem SID: 162071120
• PubChem CID: 2781263

CALCULATED PROPERTIES

• Acid pKa: 13.924593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6702306
• LogD (pH = 7.4): 0.67102915
• Log P: 0.67103946
• Molar Refractivity: 50.1029 cm^3
• Polarizability: 19.082556 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant