7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),5,8,10-tetraene-3-thione

• ChemBase ID: 11381
• Molecular Formular: C8H5N3S2
• Molecular Mass: 207.2754
• Monoisotopic Mass: 206.99248918
• SMILES: n12c(n[nH]c1=S)sc1c2cccc1
• Canonical SMILES: S=c1[nH]nc2n1c1ccccc1s2
• InChI: InChI=1S/C8H5N3S2/c12-7-9-10-8-11(7)5-3-1-2-4-6(5)13-8/h1-4H,(H,9,12)
• InChIKey: QTXZICUYCJDYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),5,8,10-tetraene-3-thione
• IUPAC Traditional name: 7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),5,8,10-tetraene-3-thione
• Synonyms: 2H-Benzo[4,5]thiazolo[2,3-c][1,2,4]triazole-3-thione

Database IDs

• CAS Number: 6957-85-3
• MDL Number: MFCD00709899
• PubChem SID: 160974688
• PubChem CID: 692277

CALCULATED PROPERTIES

• Acid pKa: 7.770379
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9880543
• LogD (pH = 7.4): 2.8497186
• Log P: 2.9902039
• Molar Refractivity: 57.6173 cm^3
• Polarizability: 22.048038 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false