2-{[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

• ChemBase ID: 239806
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(C(C)(C)C)cc1)c1ccccc1
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccccc1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H23N5OS/c1-20(2,3)15-11-9-14(10-12-15)18-23-24-19(27-13-17(26)22-21)25(18)16-7-5-4-6-8-16/h4-12H,13,21H2,1-3H3,(H,22,26)
• InChIKey: SSWOZPAJPMDHKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
• IUPAC Traditional name: 2-{[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
• Synonyms: 2-{[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

Database IDs

• MDL Number: MFCD07364288
• PubChem SID: 164295716
• PubChem CID: 16637095

CALCULATED PROPERTIES

• Acid pKa: 12.505505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6683385
• LogD (pH = 7.4): 3.6707656
• Log P: 3.6708
• Molar Refractivity: 132.7608 cm^3
• Polarizability: 43.49544 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.702

Product Information

• Purity: 95%