2,4,5,7-tetraazatricyclo[6.4.0.02,6]dodeca-1(12),5,8,10-tetraene-3-thione

• ChemBase ID: 121389
• Molecular Formular: C8H6N4S
• Molecular Mass: 190.22504
• Monoisotopic Mass: 190.03131721
• SMILES: n12c(n[nH]c1=S)[nH]c1c2cccc1
• Canonical SMILES: S=c1[nH]nc2n1c1ccccc1[nH]2
• InChI: InChI=1S/C8H6N4S/c13-8-11-10-7-9-5-3-1-2-4-6(5)12(7)8/h1-4H,(H,9,10)(H,11,13)
• InChIKey: BJNKXZQNKYMVMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),5,8,10-tetraene-3-thione
• IUPAC Traditional name: 2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),5,8,10-tetraene-3-thione
• Synonyms: 2H-benzo[4,5]imidazo[2,1-c][1,2,4]triazole-3(9H)-thione

Database IDs

• PubChem SID: 162215742
• PubChem CID: 718010

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.1426702
• LogD (pH = 7.4): 1.9944011
• Log P: 2.1460989
• Molar Refractivity: 54.9046 cm^3
• Polarizability: 20.119576 Å^3
• Polar Surface Area: 39.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 7.73129
• H Acceptors: 2
• H Donor: 2