4-(2,6-dimethylphenyl)-1-sulfanyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

• ChemBase ID: 232216
• Molecular Formular: C17H14N4OS
• Molecular Mass: 322.38426
• Monoisotopic Mass: 322.08883209
• SMILES: c12n(c(=O)c3c(n1c(nn2)S)cccc3)c1c(cccc1C)C
• Canonical SMILES: O=c1n(c2c(C)cccc2C)c2nnc(n2c2c1cccc2)S
• InChI: InChI=1S/C17H14N4OS/c1-10-6-5-7-11(2)14(10)21-15(22)12-8-3-4-9-13(12)20-16(21)18-19-17(20)23/h3-9H,1-2H3,(H,19,23)
• InChIKey: SVCJVVHQEWDNOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dimethylphenyl)-1-sulfanyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• IUPAC Traditional name: 4-(2,6-dimethylphenyl)-1-sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• Synonyms: 4-(2,6-Dimethyl-phenyl)-1-mercapto-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Database IDs

• MDL Number: MFCD04606964
• PubChem SID: 164288126
• PubChem CID: 2442304

CALCULATED PROPERTIES

• Acid pKa: 7.652157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2390373
• LogD (pH = 7.4): 3.0557683
• Log P: 3.242
• Molar Refractivity: 103.6304 cm^3
• Polarizability: 35.001717 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.521

Product Information

• Purity: 95%