2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazoline-5-thiol

• ChemBase ID: 122940
• Molecular Formular: C13H8N4OS
• Molecular Mass: 268.29382
• Monoisotopic Mass: 268.0418819
• SMILES: n12c(nc(n1)c1occc1)c1c(nc2S)cccc1
• Canonical SMILES: Sc1nc2ccccc2c2n1nc(n2)c1ccco1
• InChI: InChI=1S/C13H8N4OS/c19-13-14-9-5-2-1-4-8(9)12-15-11(16-17(12)13)10-6-3-7-18-10/h1-7H,(H,14,19)
• InChIKey: PLMWDZWWSBWCGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazoline-5-thiol
• IUPAC Traditional name: 2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazoline-5-thiol
• Synonyms: 2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazoline-5-thiol

Database IDs

• PubChem SID: 162217293
• PubChem CID: 10858479

CALCULATED PROPERTIES

• Acid pKa: 7.712587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6639457
• LogD (pH = 7.4): 3.501709
• Log P: 3.6665137
• Molar Refractivity: 94.311 cm^3
• Polarizability: 29.25549 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true