bis(thiophen-2-yl)-1,2,4-triazin-3-ol

• ChemBase ID: 230882
• Molecular Formular: C11H7N3OS2
• Molecular Mass: 261.32278
• Monoisotopic Mass: 261.00305386
• SMILES: c1(c(nc(nn1)O)c1sccc1)c1sccc1
• Canonical SMILES: Oc1nnc(c(n1)c1cccs1)c1cccs1
• InChI: InChI=1S/C11H7N3OS2/c15-11-12-9(7-3-1-5-16-7)10(13-14-11)8-4-2-6-17-8/h1-6H,(H,12,14,15)
• InChIKey: NDZHLKNTFIHCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(thiophen-2-yl)-1,2,4-triazin-3-ol
• IUPAC Traditional name: bis(thiophen-2-yl)-1,2,4-triazin-3-ol
• Synonyms: 5,6-Di-thiophen-2-yl-[1,2,4]triazin-3-ol

Database IDs

• MDL Number: MFCD03964631
• PubChem SID: 164286792
• PubChem CID: 2384449

CALCULATED PROPERTIES

• Acid pKa: 10.079648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0656223
• LogD (pH = 7.4): 3.064736
• Log P: 3.0656338
• Molar Refractivity: 67.8207 cm^3
• Polarizability: 27.515848 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.044

Product Information

• Purity: 95%