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

• ChemBase ID: 235905
• Molecular Formular: C13H14N4O2S
• Molecular Mass: 290.34086
• Monoisotopic Mass: 290.08374671
• SMILES: c12n(c3c(c(=O)n1CCCOC)cccc3)c(nn2)S
• Canonical SMILES: COCCCn1c(=O)c2ccccc2n2c1nnc2S
• InChI: InChI=1S/C13H14N4O2S/c1-19-8-4-7-16-11(18)9-5-2-3-6-10(9)17-12(16)14-15-13(17)20/h2-3,5-6H,4,7-8H2,1H3,(H,15,20)
• InChIKey: FGOFGESTKFLRBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06342780
• PubChem SID: 164291815
• PubChem CID: 2081017

CALCULATED PROPERTIES

• Acid pKa: 7.6209264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51001716
• LogD (pH = 7.4): 0.31600356
• Log P: 0.5132
• Molar Refractivity: 89.6793 cm^3
• Polarizability: 29.970531 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.013

Product Information

• Purity: 95%