4-phenyl-1-sulfanyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

• ChemBase ID: 230330
• Molecular Formular: C15H10N4OS
• Molecular Mass: 294.3311
• Monoisotopic Mass: 294.05753196
• SMILES: c12n(c3c(c(=O)n1c1ccccc1)cccc3)c(nn2)S
• Canonical SMILES: O=c1n(c2ccccc2)c2nnc(n2c2c1cccc2)S
• InChI: InChI=1S/C15H10N4OS/c20-13-11-8-4-5-9-12(11)19-14(16-17-15(19)21)18(13)10-6-2-1-3-7-10/h1-9H,(H,17,21)
• InChIKey: BBOIHUVLVRRIDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-sulfanyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• IUPAC Traditional name: 4-phenyl-1-sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• Synonyms: 1-Mercapto-4-phenyl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Database IDs

• MDL Number: MFCD03483856
• PubChem SID: 164286240
• PubChem CID: 2363240

CALCULATED PROPERTIES

• Polarizability: 31.470976 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.5024543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3034241
• LogD (pH = 7.4): 2.0643077
• Log P: 2.3076
• Molar Refractivity: 93.548 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.123

Product Information

• Purity: 95%