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

• ChemBase ID: 231057
• Molecular Formular: C17H14N4OS
• Molecular Mass: 322.38426
• Monoisotopic Mass: 322.08883209
• SMILES: c12n(c(=O)c3c(n1c(nn2)S)cccc3)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Cn1c(=O)c2ccccc2n2c1nnc2S
• InChI: InChI=1S/C17H14N4OS/c1-11-6-8-12(9-7-11)10-20-15(22)13-4-2-3-5-14(13)21-16(20)18-19-17(21)23/h2-9H,10H2,1H3,(H,19,23)
• InChIKey: JGYZIFQWYDTQFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03956543
• PubChem SID: 164286967
• PubChem CID: 2389266

CALCULATED PROPERTIES

• Acid pKa: 7.6221747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8665264
• LogD (pH = 7.4): 2.6729512
• Log P: 2.8697
• Molar Refractivity: 103.4242 cm^3
• Polarizability: 35.09371 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.001

Product Information

• Purity: 95%