4-(2-phenylethyl)-4H-[1,2,4]triazino[5,6-b]indole-3-thiol

• ChemBase ID: 232153
• Molecular Formular: C17H14N4S
• Molecular Mass: 306.38486
• Monoisotopic Mass: 306.09391747
• SMILES: c12n(c(nnc1c1c(n2)cccc1)S)CCc1ccccc1
• Canonical SMILES: Sc1nnc2c(n1CCc1ccccc1)nc1c2cccc1
• InChI: InChI=1S/C17H14N4S/c22-17-20-19-15-13-8-4-5-9-14(13)18-16(15)21(17)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,22)
• InChIKey: GPEMFZANPBJIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethyl)-4H-[1,2,4]triazino[5,6-b]indole-3-thiol
• IUPAC Traditional name: 4-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole-3-thiol
• Synonyms: 1-Phenethyl-1H-1,3,4,9-tetraaza-fluorene-2-thiol

Database IDs

• MDL Number: MFCD03989639
• PubChem SID: 164288063
• PubChem CID: 2437630

CALCULATED PROPERTIES

• Acid pKa: 8.096906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.818062
• LogD (pH = 7.4): 3.7428508
• Log P: 3.8191183
• Molar Refractivity: 90.4531 cm^3
• Polarizability: 35.96843 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.068

Product Information

• Purity: 95%