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

• ChemBase ID: 233420
• Molecular Formular: C16H12N4O2S
• Molecular Mass: 324.35708
• Monoisotopic Mass: 324.06809664
• SMILES: c12n(c(=O)c3c(n1c(nn2)S)cccc3)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(=O)c2ccccc2n2c1nnc2S
• InChI: InChI=1S/C16H12N4O2S/c1-22-11-6-4-5-10(9-11)19-14(21)12-7-2-3-8-13(12)20-15(19)17-18-16(20)23/h2-9H,1H3,(H,18,23)
• InChIKey: LZDMBNLJJCAZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04623106
• PubChem SID: 164289330
• PubChem CID: 2397106

CALCULATED PROPERTIES

• Acid pKa: 7.4232078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0498931
• LogD (pH = 7.4): 1.7767254
• Log P: 2.0549
• Molar Refractivity: 100.0112 cm^3
• Polarizability: 33.992317 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.235

Product Information

• Purity: 95%