4-(4-tert-butylphenyl)-3-sulfanyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 86857
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: n1(c2ccc(cc2)C(C)(C)C)c(n[nH]c1=O)S
• Canonical SMILES: CC(c1ccc(cc1)n1c(S)n[nH]c1=O)(C)C
• InChI: InChI=1S/C12H15N3OS/c1-12(2,3)8-4-6-9(7-5-8)15-10(16)13-14-11(15)17/h4-7H,1-3H3,(H,13,16)(H,14,17)
• InChIKey: WXCSEBGXQSTJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butylphenyl)-3-sulfanyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(4-tert-butylphenyl)-5-sulfanyl-2H-1,2,4-triazol-3-one
• Synonyms: 4-[4-(tert-butyl)phenyl]-5-mercapto-2,4-dihydro-3H-1,2,4-triazol-3-one

Database IDs

• MDL Number: MFCD02090533
• PubChem SID: 162073973
• PubChem CID: 2800473

CALCULATED PROPERTIES

• Acid pKa: 6.2855067
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7929251
• LogD (pH = 7.4): 2.9911895
• Log P: 3.8537438
• Molar Refractivity: 69.7741 cm^3
• Polarizability: 26.716722 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true