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

• ChemBase ID: 235075
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: c12n(c3c(c(=O)n1CCC(C)C)cccc3)c(nn2)S
• Canonical SMILES: CC(CCn1c(=O)c2ccccc2n2c1nnc2S)C
• InChI: InChI=1S/C14H16N4OS/c1-9(2)7-8-17-12(19)10-5-3-4-6-11(10)18-13(17)15-16-14(18)20/h3-6,9H,7-8H2,1-2H3,(H,16,20)
• InChIKey: CDNKKHCCJLPULM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06337046
• PubChem SID: 164290985
• PubChem CID: 2120341

CALCULATED PROPERTIES

• Acid pKa: 7.7408834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1613832
• LogD (pH = 7.4): 2.0061173
• Log P: 2.1638
• Molar Refractivity: 92.1926 cm^3
• Polarizability: 31.103586 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.72

Product Information

• Purity: 95%