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

• ChemBase ID: 230342
• Molecular Formular: C12H10N4OS
• Molecular Mass: 258.299
• Monoisotopic Mass: 258.05753196
• SMILES: c12n(c3c(c(=O)n1CC=C)cccc3)c(nn2)S
• Canonical SMILES: C=CCn1c(=O)c2ccccc2n2c1nnc2S
• InChI: InChI=1S/C12H10N4OS/c1-2-7-15-10(17)8-5-3-4-6-9(8)16-11(15)13-14-12(16)18/h2-6H,1,7H2,(H,14,18)
• InChIKey: HOAFKCJEEQOECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03651680
• PubChem SID: 164286252
• PubChem CID: 2363795

CALCULATED PROPERTIES

• Acid pKa: 7.5895586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3630798
• LogD (pH = 7.4): 1.1577975
• Log P: 1.3665
• Molar Refractivity: 82.9331 cm^3
• Polarizability: 27.18047 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.508

Product Information

• Purity: 95%