2-{3-sulfanyl-5H-[1,2,4]triazino[5,6-b]indol-5-yl}acetic acid

• ChemBase ID: 14100
• Molecular Formular: C11H8N4O2S
• Molecular Mass: 260.27182
• Monoisotopic Mass: 260.03679652
• SMILES: c12c(n(c3c1cccc3)CC(=O)O)nc(nn2)S
• Canonical SMILES: OC(=O)Cn1c2nc(S)nnc2c2c1cccc2
• InChI: InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)
• InChIKey: LCMDWJXBUZDEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-sulfanyl-5H-[1,2,4]triazino[5,6-b]indol-5-yl}acetic acid
• IUPAC Traditional name: {3-sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl}acetic acid
• Synonyms: 5-Carboxy-3-mercapto-1,2,4-triazino-[5,6-b]indole; (3-Mercapto-5H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid; 5-(Carboxymethyl)-5H-[1,2,4]triazino[5,6-b]indole-3-thiol

Database IDs

• MDL Number: MFCD01820802
• PubChem SID: 160977407
• PubChem CID: 685919

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.36723295
• LogD (pH = 7.4): -1.8866919
• Log P: 1.4145703
• Molar Refractivity: 68.5175 cm^3
• Polarizability: 26.987473 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.7180355
• H Acceptors: 5
• H Donor: 2

PROPERTIES

Safety Information

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