7-methyl-2,4,5,7-tetraazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-3-thiol

• ChemBase ID: 122837
• Molecular Formular: C9H8N4S
• Molecular Mass: 204.25162
• Monoisotopic Mass: 204.04696728
• SMILES: c12n(c(nn2)S)c2c(n1C)cccc2
• Canonical SMILES: Cn1c2nnc(n2c2c1cccc2)S
• InChI: InChI=1S/C9H8N4S/c1-12-6-4-2-3-5-7(6)13-8(12)10-11-9(13)14/h2-5H,1H3,(H,11,14)
• InChIKey: KKRXWMLLDAIWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217190
• PubChem CID: 703960

CALCULATED PROPERTIES

• Acid pKa: 7.820632
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3074439
• LogD (pH = 7.4): 1.1743392
• Log P: 1.3095
• Molar Refractivity: 70.06 cm^3
• Polarizability: 22.44335 Å^3
• Polar Surface Area: 35.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true