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

• ChemBase ID: 232014
• Molecular Formular: C16H12N4OS
• Molecular Mass: 308.35768
• Monoisotopic Mass: 308.07318202
• SMILES: c12n(c3c(c(=O)n1c1ccc(cc1)C)cccc3)c(nn2)S
• Canonical SMILES: Cc1ccc(cc1)n1c(=O)c2ccccc2n2c1nnc2S
• InChI: InChI=1S/C16H12N4OS/c1-10-6-8-11(9-7-10)19-14(21)12-4-2-3-5-13(12)20-15(19)17-18-16(20)22/h2-9H,1H3,(H,18,22)
• InChIKey: AZHQVMAGKAZQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03987293
• PubChem SID: 164287924
• PubChem CID: 2393262

CALCULATED PROPERTIES

• Acid pKa: 7.5749316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7712631
• LogD (pH = 7.4): 2.5605614
• Log P: 2.7748
• Molar Refractivity: 98.5892 cm^3
• Polarizability: 33.23523 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.622

Product Information

• Purity: 95%