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

• ChemBase ID: 234812
• Molecular Formular: C11H10N4S
• Molecular Mass: 230.2889
• Monoisotopic Mass: 230.06261734
• SMILES: c12c(c3c(n1CC)cccc3)nnc(n2)S
• Canonical SMILES: CCn1c2ccccc2c2c1nc(S)nn2
• InChI: InChI=1S/C11H10N4S/c1-2-15-8-6-4-3-5-7(8)9-10(15)12-11(16)14-13-9/h3-6H,2H2,1H3,(H,12,14,16)
• InChIKey: ODYFFLRTRSEWAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36047-55-9
• MDL Number: MFCD00580008
• PubChem SID: 164290722
• PubChem CID: 752131

CALCULATED PROPERTIES

• Acid pKa: 9.742008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.293366
• LogD (pH = 7.4): 2.2914975
• Log P: 2.293395
• Molar Refractivity: 67.1815 cm^3
• Polarizability: 26.417818 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.69

Product Information

• Purity: 95%