2-{[5-oxo-4-(prop-2-en-1-yl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl}acetic acid

• ChemBase ID: 233957
• Molecular Formular: C14H12N4O3S
• Molecular Mass: 316.33508
• Monoisotopic Mass: 316.06301126
• SMILES: c12n(c3c(c(=O)n1CC=C)cccc3)c(nn2)SCC(=O)O
• Canonical SMILES: C=CCn1c2nnc(n2c2c(c1=O)cccc2)SCC(=O)O
• InChI: InChI=1S/C14H12N4O3S/c1-2-7-17-12(21)9-5-3-4-6-10(9)18-13(17)15-16-14(18)22-8-11(19)20/h2-6H,1,7-8H2,(H,19,20)
• InChIKey: OAPZIJNQRWNEBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-oxo-4-(prop-2-en-1-yl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-oxo-4-(prop-2-en-1-yl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl}acetic acid
• Synonyms: [(4-allyl-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD05261235
• PubChem SID: 164289867
• PubChem CID: 2427298

CALCULATED PROPERTIES

• Acid pKa: 3.4609568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.878406
• LogD (pH = 7.4): -2.3353548
• Log P: 1.1548
• Molar Refractivity: 93.9144 cm^3
• Polarizability: 31.423487 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.577

Product Information

• Purity: 95%