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

• ChemBase ID: 72223
• Molecular Formular: C16H12N4S
• Molecular Mass: 292.35828
• Monoisotopic Mass: 292.0782674
• SMILES: c12n(c3c(c1nnc(n2)S)cccc3)Cc1ccccc1
• Canonical SMILES: Sc1nnc2c(n1)n(Cc1ccccc1)c1c2cccc1
• InChI: InChI=1S/C16H12N4S/c21-16-17-15-14(18-19-16)12-8-4-5-9-13(12)20(15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,19,21)
• InChIKey: CMWAFGJNLNZSMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00636520
• PubChem SID: 162037329
• PubChem CID: 695347

CALCULATED PROPERTIES

• Acid pKa: 9.770837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6610332
• LogD (pH = 7.4): 3.6592844
• Log P: 3.66106
• Molar Refractivity: 87.0455 cm^3
• Polarizability: 34.20508 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant