6-(2-aminophenyl)-3-methyl-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one

• ChemBase ID: 311863
• Molecular Formular: C12H10N4OS
• Molecular Mass: 258.299
• Monoisotopic Mass: 258.05753196
• SMILES: n1c2n(nc(c1=O)c1c(N)cccc1)c(cs2)C
• Canonical SMILES: O=c1nc2scc(n2nc1c1ccccc1N)C
• InChI: InChI=1S/C12H10N4OS/c1-7-6-18-12-14-11(17)10(15-16(7)12)8-4-2-3-5-9(8)13/h2-6H,13H2,1H3
• InChIKey: UQCMJGBPQQMKIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminophenyl)-3-methyl-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
• IUPAC Traditional name: 6-(2-aminophenyl)-3-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
• Synonyms: 6-(2-aminophenyl)-3-methyl-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one

Database IDs

• CAS Number: 491581-72-7
• MDL Number: MFCD03449033

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.455541
• LogD (pH = 7.4): 1.4556549
• Log P: 1.4556563
• Molar Refractivity: 72.9431 cm^3
• Polarizability: 26.56835 Å^3
• Polar Surface Area: 71.05 Å^2