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

• ChemBase ID: 76779
• Molecular Formular: C10H8N4S
• Molecular Mass: 216.26232
• Monoisotopic Mass: 216.04696728
• SMILES: n1(c2c(nnc(n2)S)c2c1cccc2)C
• Canonical SMILES: Sc1nnc2c(n1)n(C)c1c2cccc1
• InChI: InChI=1S/C10H8N4S/c1-14-7-5-3-2-4-6(7)8-9(14)11-10(15)13-12-8/h2-5H,1H3,(H,11,13,15)
• InChIKey: RZYGCPYYIBGBCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
• IUPAC Traditional name: 5-methyl-[1,2,4]triazino[5,6-b]indole-3-thiol
• Synonyms: 3-Mercapto-5-methyl-5H-1,2,4-triazino[5,6-b]indole; 5-Methyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol

Database IDs

• MDL Number: MFCD00170584
• PubChem SID: 162041682
• PubChem CID: 685094

CALCULATED PROPERTIES

• Acid pKa: 9.686471
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9365544
• LogD (pH = 7.4): 1.9344314
• Log P: 1.936587
• Molar Refractivity: 62.4329 cm^3
• Polarizability: 24.571909 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant