6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one

• ChemBase ID: 250839
• Molecular Formular: C11H9N3O3S
• Molecular Mass: 263.27246
• Monoisotopic Mass: 263.03646216
• SMILES: c1(n[nH]c(=S)[nH]c1=O)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=c1[nH]c(=S)[nH]nc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H9N3O3S/c15-10-9(13-14-11(18)12-10)6-1-2-7-8(5-6)17-4-3-16-7/h1-2,5H,3-4H2,(H2,12,14,15,18)
• InChIKey: AFMOZUZJZJEARA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-sulfanylidene-2,4-dihydro-1,2,4-triazin-5-one
• Synonyms: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one

Database IDs

• MDL Number: MFCD07689454
• PubChem SID: 164306749
• PubChem CID: 7063889

CALCULATED PROPERTIES

• Acid pKa: 7.2245655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1873499
• LogD (pH = 7.4): 0.82454515
• Log P: 1.1951102
• Molar Refractivity: 67.7259 cm^3
• Polarizability: 25.968616 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): -0.592

Product Information

• Purity: 95%