4-(3-ethoxypropyl)-1-sulfanyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

• ChemBase ID: 234554
• Molecular Formular: C14H16N4O2S
• Molecular Mass: 304.36744
• Monoisotopic Mass: 304.09939677
• SMILES: c12n(c3c(c(=O)n1CCCOCC)cccc3)c(nn2)S
• Canonical SMILES: CCOCCCn1c(=O)c2ccccc2n2c1nnc2S
• InChI: InChI=1S/C14H16N4O2S/c1-2-20-9-5-8-17-12(19)10-6-3-4-7-11(10)18-13(17)15-16-14(18)21/h3-4,6-7H,2,5,8-9H2,1H3,(H,16,21)
• InChIKey: IWTGZWFZSRRECN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05273640
• PubChem SID: 164290464
• PubChem CID: 2110924

CALCULATED PROPERTIES

• Acid pKa: 7.56559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85208654
• LogD (pH = 7.4): 0.63786846
• Log P: 0.8557
• Molar Refractivity: 94.4279 cm^3
• Polarizability: 31.807472 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.542

Product Information

• Purity: 95%