4-[3-(2-bromophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 231598
• Molecular Formular: C19H16BrN5OS
• Molecular Mass: 442.33224
• Monoisotopic Mass: 441.02589316
• SMILES: n1(c2c(=O)n(n(c2C)C)c2ccccc2)c(nnc1S)c1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1c1nnc(n1c1c(C)n(n(c1=O)c1ccccc1)C)S
• InChI: InChI=1S/C19H16BrN5OS/c1-12-16(18(26)25(23(12)2)13-8-4-3-5-9-13)24-17(21-22-19(24)27)14-10-6-7-11-15(14)20/h3-11H,1-2H3,(H,22,27)
• InChIKey: WGEWNEAJQFTEID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-bromophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-[3-(2-bromophenyl)-5-sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: 4-[3-(2-Bromo-phenyl)-5-mercapto-[1,2,4]triazol-4-yl]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one

Database IDs

• MDL Number: MFCD03976137
• PubChem SID: 164287508
• PubChem CID: 2423959

CALCULATED PROPERTIES

• Acid pKa: 7.575743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6458864
• LogD (pH = 7.4): 3.4381433
• Log P: 3.6494057
• Molar Refractivity: 124.4561 cm^3
• Polarizability: 42.563473 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.625

Product Information

• Purity: 95%