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

• ChemBase ID: 231768
• Molecular Formular: C17H14N4O2S
• Molecular Mass: 338.38366
• Monoisotopic Mass: 338.08374671
• SMILES: c12n(c(=O)c3c(n1c(nn2)S)cccc3)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1c(=O)c2ccccc2n2c1nnc2S
• InChI: InChI=1S/C17H14N4O2S/c1-23-14-9-5-2-6-11(14)10-20-15(22)12-7-3-4-8-13(12)21-16(20)18-19-17(21)24/h2-9H,10H2,1H3,(H,19,24)
• InChIKey: IDLWIKBCMQHIIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03982026
• PubChem SID: 164287678
• PubChem CID: 2366647

CALCULATED PROPERTIES

• Acid pKa: 7.56824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1462085
• LogD (pH = 7.4): 1.9329923
• Log P: 2.1498
• Molar Refractivity: 104.8462 cm^3
• Polarizability: 35.8477 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.421

Product Information

• Purity: 95%