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

• ChemBase ID: 114633
• Molecular Formular: C8H5N3S2
• Molecular Mass: 207.2754
• Monoisotopic Mass: 206.99248918
• SMILES: n12c(nnc1S)sc1c2cccc1
• Canonical SMILES: Sc1nnc2n1c1ccccc1s2
• 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),3,5,8,10-pentaene-3-thiol
• IUPAC Traditional name: 7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene-3-thiol
• Synonyms: Benzo[4,5]thiazolo[2,3-c][1,2,4]triazole-3-thiol

Database IDs

• CAS Number: 6957-85-3
• MDL Number: MFCD01678348; MFCD00709899
• PubChem SID: 162099884
• PubChem CID: 692277

CALCULATED PROPERTIES

• Acid pKa: 7.5144005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6851362
• LogD (pH = 7.4): 1.4508834
• Log P: 1.6892
• Molar Refractivity: 67.3235 cm^3
• Polarizability: 21.679169 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Partition Coefficient: 2.901
• Hydrophobicity(logP): 1.008

Product Information

• Purity: 95%; 95+%