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

• ChemBase ID: 233531
• Molecular Formular: C16H12N4OS
• Molecular Mass: 308.35768
• Monoisotopic Mass: 308.07318202
• SMILES: c12n(c(=O)c3c(n1c(nn2)S)cccc3)c1c(C)cccc1
• Canonical SMILES: O=c1n(c2ccccc2C)c2nnc(n2c2c1cccc2)S
• InChI: InChI=1S/C16H12N4OS/c1-10-6-2-4-8-12(10)19-14(21)11-7-3-5-9-13(11)20-15(19)17-18-16(20)22/h2-9H,1H3,(H,18,22)
• InChIKey: PKOPFZJHNFMINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04606930
• PubChem SID: 164289441
• PubChem CID: 2442213

CALCULATED PROPERTIES

• Acid pKa: 7.5806184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.771309
• LogD (pH = 7.4): 2.5627267
• Log P: 2.7748
• Molar Refractivity: 98.5892 cm^3
• Polarizability: 33.23627 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.622

Product Information

• Purity: 95%