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

• ChemBase ID: 238477
• Molecular Formular: C18H16N4OS
• Molecular Mass: 336.41084
• Monoisotopic Mass: 336.10448215
• SMILES: n1(c2n(c3c(c1=O)cccc3)c(nn2)S)c1c(C(C)C)cccc1
• Canonical SMILES: CC(c1ccccc1n1c(=O)c2ccccc2n2c1nnc2S)C
• InChI: InChI=1S/C18H16N4OS/c1-11(2)12-7-3-5-9-14(12)21-16(23)13-8-4-6-10-15(13)22-17(21)19-20-18(22)24/h3-11H,1-2H3,(H,20,24)
• InChIKey: FMJHNZZIRWHZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655156
• PubChem SID: 164294387
• PubChem CID: 3801376

CALCULATED PROPERTIES

• Acid pKa: 7.6734023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.498778
• LogD (pH = 7.4): 3.3225513
• Log P: 3.5016
• Molar Refractivity: 107.7388 cm^3
• Polarizability: 36.91986 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.55

Product Information

• Purity: 95%