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

• ChemBase ID: 113700
• Molecular Formular: C8H6N4S
• Molecular Mass: 190.22504
• Monoisotopic Mass: 190.03131721
• SMILES: n12c(nnc1S)[nH]c1c2cccc1
• Canonical SMILES: Sc1nnc2n1c1ccccc1[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),3,5,8,10-pentaene-3-thiol
• IUPAC Traditional name: 2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene-3-thiol
• Synonyms: 9H-[1,2,4]Triazolo[4,3-a]benzimidazole-3-thiol

Database IDs

• CAS Number: 4290-98-6
• MDL Number: MFCD01103518
• PubChem SID: 162098045
• PubChem CID: 718010

CALCULATED PROPERTIES

• Acid pKa: 7.749929
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0605779
• LogD (pH = 7.4): 0.90801734
• Log P: 1.063
• Molar Refractivity: 65.1633 cm^3
• Polarizability: 20.680883 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 287 - 289°C
• Partition Coefficient: 3.22553
• Hydrophobicity(logP): 1.915

Product Information

• Purity: 95%; 95+%