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

• ChemBase ID: 234463
• Molecular Formular: C16H12N4OS
• Molecular Mass: 308.35768
• Monoisotopic Mass: 308.07318202
• SMILES: c12n(c(=O)c3c(n1c(nn2)S)cccc3)Cc1ccccc1
• Canonical SMILES: O=c1n(Cc2ccccc2)c2nnc(n2c2c1cccc2)S
• InChI: InChI=1S/C16H12N4OS/c21-14-12-8-4-5-9-13(12)20-15(17-18-16(20)22)19(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,22)
• InChIKey: PMZINFSBYRWGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05270908
• PubChem SID: 164290373
• PubChem CID: 2104058

CALCULATED PROPERTIES

• Acid pKa: 7.6606216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3995943
• LogD (pH = 7.4): 2.2191567
• Log P: 2.4025
• Molar Refractivity: 98.383 cm^3
• Polarizability: 33.328983 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.502

Product Information

• Purity: 95%