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

• ChemBase ID: 233423
• Molecular Formular: C17H14N4OS
• Molecular Mass: 322.38426
• Monoisotopic Mass: 322.08883209
• SMILES: c12n(c(=O)c3c(n1c(nn2)S)cccc3)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1c(=O)c2ccccc2n2c1nnc2S
• InChI: InChI=1S/C17H14N4OS/c1-10-7-8-13(11(2)9-10)20-15(22)12-5-3-4-6-14(12)21-16(20)18-19-17(21)23/h3-9H,1-2H3,(H,19,23)
• InChIKey: YAJUUBCNFFANJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 85772-36-7
• MDL Number: MFCD04614702
• PubChem SID: 164289333
• PubChem CID: 4658046

CALCULATED PROPERTIES

• Acid pKa: 7.646741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.239
• LogD (pH = 7.4): 3.0539017
• Log P: 3.242
• Molar Refractivity: 103.6304 cm^3
• Polarizability: 35.000687 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.121

Product Information

• Purity: 95%