5-(1-benzofuran-2-yl)-1,2,4-triazine-3-thiol

• ChemBase ID: 72310
• Molecular Formular: C11H7N3OS
• Molecular Mass: 229.25778
• Monoisotopic Mass: 229.03098286
• SMILES: n1c(nc(cn1)c1oc2c(c1)cccc2)S
• Canonical SMILES: Sc1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C11H7N3OS/c16-11-13-8(6-12-14-11)10-5-7-3-1-2-4-9(7)15-10/h1-6H,(H,13,14,16)
• InChIKey: YVASKKIWDSEWRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzofuran-2-yl)-1,2,4-triazine-3-thiol
• IUPAC Traditional name: 5-(1-benzofuran-2-yl)-1,2,4-triazine-3-thiol
• Synonyms: 5-(1-Benzofuran-2-yl)-1,2,4-triazine-3-thiol

Database IDs

• PubChem SID: 162104109
• PubChem CID: 71299977

CALCULATED PROPERTIES

• Acid pKa: 9.284298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9540902
• LogD (pH = 7.4): 1.9487393
• Log P: 1.9541589
• Molar Refractivity: 64.0242 cm^3
• Polarizability: 26.109577 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT