ethyl 5-sulfanyl-[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate

• ChemBase ID: 101599
• Molecular Formular: C12H10N4O2S
• Molecular Mass: 274.2984
• Monoisotopic Mass: 274.05244658
• SMILES: c12n(nnc2C(=O)OCC)c2c(c(n1)S)cccc2
• Canonical SMILES: CCOC(=O)c1nnn2c1nc(S)c1c2cccc1
• InChI: InChI=1S/C12H10N4O2S/c1-2-18-12(17)9-10-13-11(19)7-5-3-4-6-8(7)16(10)15-14-9/h3-6H,2H2,1H3,(H,13,19)
• InChIKey: GDDZTZMERREZGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-sulfanyl-[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate
• IUPAC Traditional name: ethyl 5-sulfanyl-[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate
• Synonyms: ethyl 5-sulfanyl[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate

Database IDs

• CAS Number: 519056-58-7
• MDL Number: MFCD03644081
• PubChem SID: 162087126
• PubChem CID: 2816375

CALCULATED PROPERTIES

• Acid pKa: 7.484849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5204692
• LogD (pH = 7.4): 2.2772853
• Log P: 2.5247746
• Molar Refractivity: 83.1835 cm^3
• Polarizability: 28.369665 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%