4-[3-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol

• ChemBase ID: 240808
• Molecular Formular: C16H11BrN4O2S
• Molecular Mass: 403.25314
• Monoisotopic Mass: 401.97860861
• SMILES: n12N=C(c3cc(c(cc3)O)O)CSc2nnc1c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1nnc2n1N=C(CS2)c1ccc(c(c1)O)O
• InChI: InChI=1S/C16H11BrN4O2S/c17-11-4-1-9(2-5-11)15-18-19-16-21(15)20-12(8-24-16)10-3-6-13(22)14(23)7-10/h1-7,22-23H,8H2
• InChIKey: VPLDNUZIEJYAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol
• IUPAC Traditional name: 4-[3-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol
• Synonyms: 4-[3-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol

Database IDs

• MDL Number: MFCD15083676
• PubChem SID: 164296718
• PubChem CID: 22588369

CALCULATED PROPERTIES

• Acid pKa: 8.588679
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0980928
• LogD (pH = 7.4): 3.0713906
• Log P: 3.0984492
• Molar Refractivity: 110.0645 cm^3
• Polarizability: 36.86753 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 2.568

Product Information

• Purity: 95%