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

• ChemBase ID: 76780
• Molecular Formular: C12H12N4S
• Molecular Mass: 244.31548
• Monoisotopic Mass: 244.0782674
• SMILES: n1(c2c(nnc(n2)S)c2c1cccc2)CCC
• Canonical SMILES: CCCn1c2nc(S)nnc2c2c1cccc2
• InChI: InChI=1S/C12H12N4S/c1-2-7-16-9-6-4-3-5-8(9)10-11(16)13-12(17)15-14-10/h3-6H,2,7H2,1H3,(H,13,15,17)
• InChIKey: VKBHDEMYBUCXJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01306247
• PubChem SID: 162041683
• PubChem CID: 694569

CALCULATED PROPERTIES

• Acid pKa: 9.791096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.815891
• LogD (pH = 7.4): 2.8142223
• Log P: 2.8159175
• Molar Refractivity: 71.7055 cm^3
• Polarizability: 28.2639 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.219

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%