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

• ChemBase ID: 246444
• Molecular Formular: C10H8N4S
• Molecular Mass: 216.26232
• Monoisotopic Mass: 216.04696728
• SMILES: c12c(nnc(n1C)S)c1c(n2)cccc1
• Canonical SMILES: Cn1c(S)nnc2c1nc1c2cccc1
• InChI: InChI=1S/C10H8N4S/c1-14-9-8(12-13-10(14)15)6-4-2-3-5-7(6)11-9/h2-5H,1H3,(H,13,15)
• InChIKey: CUEKIOJUFPBLAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660827
• PubChem SID: 164302354
• PubChem CID: 4961946

CALCULATED PROPERTIES

• Acid pKa: 7.980556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8046039
• LogD (pH = 7.4): 1.7089418
• Log P: 1.805984
• Molar Refractivity: 61.0855 cm^3
• Polarizability: 24.569166 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%