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

• ChemBase ID: 233315
• Molecular Formular: C12H12N4OS
• Molecular Mass: 260.31488
• Monoisotopic Mass: 260.07318202
• SMILES: c12n(c3c(c(=O)n1CCC)cccc3)c(nn2)S
• Canonical SMILES: CCCn1c(=O)c2ccccc2n2c1nnc2S
• InChI: InChI=1S/C12H12N4OS/c1-2-7-15-10(17)8-5-3-4-6-9(8)16-11(15)13-14-12(16)18/h3-6H,2,7H2,1H3,(H,14,18)
• InChIKey: VTEKNXCWZXDPEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04639761
• PubChem SID: 164289225
• PubChem CID: 2423905

CALCULATED PROPERTIES

• Acid pKa: 7.6223083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4338273
• LogD (pH = 7.4): 1.240299
• Log P: 1.437
• Molar Refractivity: 83.043 cm^3
• Polarizability: 27.423662 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.192

Product Information

• Purity: 95%