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

• ChemBase ID: 232214
• Molecular Formular: C17H14N4OS
• Molecular Mass: 322.38426
• Monoisotopic Mass: 322.08883209
• SMILES: c12n(c3c(c(=O)n1c1ccc(cc1)CC)cccc3)c(nn2)S
• Canonical SMILES: CCc1ccc(cc1)n1c(=O)c2ccccc2n2c1nnc2S
• InChI: InChI=1S/C17H14N4OS/c1-2-11-7-9-12(10-8-11)20-15(22)13-5-3-4-6-14(13)21-16(20)18-19-17(21)23/h3-10H,2H2,1H3,(H,19,23)
• InChIKey: FSLMNHQISWBHRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04606960
• PubChem SID: 164288124
• PubChem CID: 2442292

CALCULATED PROPERTIES

• Acid pKa: 7.5216517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1671038
• LogD (pH = 7.4): 2.9357674
• Log P: 3.1711
• Molar Refractivity: 103.1902 cm^3
• Polarizability: 35.076782 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.151

Product Information

• Purity: 95%