6-(2-aminophenyl)-3-(prop-2-en-1-ylsulfanyl)-1,2,4-triazin-5-ol

• ChemBase ID: 311697
• Molecular Formular: C12H12N4OS
• Molecular Mass: 260.31488
• Monoisotopic Mass: 260.07318202
• SMILES: c1(c(nc(nn1)SCC=C)O)c1c(N)cccc1
• Canonical SMILES: C=CCSc1nnc(c(n1)O)c1ccccc1N
• InChI: InChI=1S/C12H12N4OS/c1-2-7-18-12-14-11(17)10(15-16-12)8-5-3-4-6-9(8)13/h2-6H,1,7,13H2,(H,14,16,17)
• InChIKey: XOVJHOVIHOYRMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminophenyl)-3-(prop-2-en-1-ylsulfanyl)-1,2,4-triazin-5-ol
• IUPAC Traditional name: 6-(2-aminophenyl)-3-(prop-2-en-1-ylsulfanyl)-1,2,4-triazin-5-ol
• Synonyms: 3-(allylthio)-6-(2-aminophenyl)-1,2,4-triazin-5-ol

Database IDs

• CAS Number: 353516-57-1
• MDL Number: MFCD02376948

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.499099
• LogD (pH = 7.4): 2.4994416
• Log P: 2.4994824
• Molar Refractivity: 76.2614 cm^3
• Polarizability: 28.728304 Å^3
• Polar Surface Area: 84.92 Å^2