4-ethyl-1-sulfanyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

• ChemBase ID: 250412
• Molecular Formular: C11H10N4OS
• Molecular Mass: 246.2883
• Monoisotopic Mass: 246.05753196
• SMILES: c12n(c3c(c(=O)n1CC)cccc3)c(nn2)S
• Canonical SMILES: CCn1c(=O)c2ccccc2n2c1nnc2S
• InChI: InChI=1S/C11H10N4OS/c1-2-14-9(16)7-5-3-4-6-8(7)15-10(14)12-13-11(15)17/h3-6H,2H2,1H3,(H,13,17)
• InChIKey: KRGHJDLASPDNFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-sulfanyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• IUPAC Traditional name: 4-ethyl-1-sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• Synonyms: 4-ethyl-1-mercapto[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one

Database IDs

• MDL Number: MFCD03682020
• PubChem SID: 164306322
• PubChem CID: 7064020

CALCULATED PROPERTIES

• Acid pKa: 7.5525756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96467716
• LogD (pH = 7.4): 0.7454883
• Log P: 0.9684
• Molar Refractivity: 78.519 cm^3
• Polarizability: 25.585033 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.263

Product Information

• Purity: 95%