5H-[1,2,4]triazino[5,6-b]indole-3-thiol

• ChemBase ID: 10889
• Molecular Formular: C9H6N4S
• Molecular Mass: 202.23574
• Monoisotopic Mass: 202.03131721
• SMILES: c12c(nnc(n1)S)c1c([nH]2)cccc1
• Canonical SMILES: Sc1nnc2c(n1)[nH]c1c2cccc1
• InChI: InChI=1S/C9H6N4S/c14-9-11-8-7(12-13-9)5-3-1-2-4-6(5)10-8/h1-4H,(H2,10,11,13,14)
• InChIKey: RPEJKVRRTJDBSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H-[1,2,4]triazino[5,6-b]indole-3-thiol
• IUPAC Traditional name: 5H-[1,2,4]triazino[5,6-b]indole-3-thiol
• Synonyms: 3-Mercaptoindolo[2,3-e]-1,2,4-triazine; 3-Mercapto-5H-1,2,4-triazino[5,6-b]indole; 5H-[1,2,4]Triazino[5,6-b]indole-3-thiol; 9H-1,3,4,9-Tetraaza-fluorene-2-thiol

Database IDs

• CAS Number: 28668-95-3
• MDL Number: MFCD00115366; MFCD00182801
• PubChem SID: 160974196
• PubChem CID: 685096

CALCULATED PROPERTIES

• Log P: 1.712911
• Molar Refractivity: 57.5362 cm^3
• Polarizability: 22.808706 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 9.600121
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7128713
• LogD (pH = 7.4): 1.710295

PROPERTIES

Physical Property

• Melting Point: 85 - 90°C
• Hydrophobicity(logP): 2.342

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%