2λ4,1,3-benzothiadiazol-5-amine

• ChemBase ID: 121749
• Molecular Formular: C6H5N3S
• Molecular Mass: 151.189
• Monoisotopic Mass: 151.02041818
• SMILES: s1nc2c(n1)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)nsn2
• InChI: InChI=1S/C6H5N3S/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,7H2
• InChIKey: JRJPKRSKPOCUEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2λ^4,1,3-benzothiadiazol-5-amine
• IUPAC Traditional name: 2λ^4,1,3-benzothiadiazol-5-amine
• Synonyms: benzo[c][1,2,5]thiadiazol-5-amine

Database IDs

• PubChem SID: 162216102
• PubChem CID: 314313

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.171216
• LogD (pH = 7.4): 2.1713643
• Log P: 2.1713662
• Molar Refractivity: 44.7752 cm^3
• Polarizability: 15.486035 Å^3
• Polar Surface Area: 50.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true