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

• ChemBase ID: 236508
• Molecular Formular: C17H14N4O2S
• Molecular Mass: 338.38366
• Monoisotopic Mass: 338.08374671
• SMILES: n1(c2n(c3c(c1=O)cccc3)c(nn2)S)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(=O)c2ccccc2n2c1nnc2S)C
• InChI: InChI=1S/C17H14N4O2S/c1-10-7-8-14(23-2)13(9-10)20-15(22)11-5-3-4-6-12(11)21-16(20)18-19-17(21)24/h3-9H,1-2H3,(H,19,24)
• InChIKey: PGLXRSKIZVQKAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06342812
• PubChem SID: 164292418
• PubChem CID: 2081073

CALCULATED PROPERTIES

• Acid pKa: 7.4966803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5178685
• LogD (pH = 7.4): 2.2763762
• Log P: 2.5221
• Molar Refractivity: 105.0524 cm^3
• Polarizability: 35.756584 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.734

Product Information

• Purity: 95%