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

• ChemBase ID: 233421
• Molecular Formular: C16H12N4O2S
• Molecular Mass: 324.35708
• Monoisotopic Mass: 324.06809664
• SMILES: c12n(c3c(c(=O)n1c1ccc(cc1)OC)cccc3)c(nn2)S
• Canonical SMILES: COc1ccc(cc1)n1c(=O)c2ccccc2n2c1nnc2S
• InChI: InChI=1S/C16H12N4O2S/c1-22-11-8-6-10(7-9-11)19-14(21)12-4-2-3-5-13(12)20-15(19)17-18-16(20)23/h2-9H,1H3,(H,18,23)
• InChIKey: ZCNPLTHUEQLIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03009084
• PubChem SID: 164289331
• PubChem CID: 2427283

CALCULATED PROPERTIES

• Acid pKa: 7.3197846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0485573
• LogD (pH = 7.4): 1.7263364
• Log P: 2.0549
• Molar Refractivity: 100.0112 cm^3
• Polarizability: 33.99154 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.235

Product Information

• Purity: 95%