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

• ChemBase ID: 239831
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(C(C)(C)C)cc1)CC
• Canonical SMILES: NNC(=O)CSc1nnc(n1CC)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H23N5OS/c1-5-21-14(19-20-15(21)23-10-13(22)18-17)11-6-8-12(9-7-11)16(2,3)4/h6-9H,5,10,17H2,1-4H3,(H,18,22)
• InChIKey: LCNYLQRZYLLEDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364312
• PubChem SID: 164295741
• PubChem CID: 16637118

CALCULATED PROPERTIES

• Acid pKa: 12.405413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.417849
• LogD (pH = 7.4): 2.4202976
• Log P: 2.420333
• Molar Refractivity: 107.4125 cm^3
• Polarizability: 36.80867 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.145

Product Information

• Purity: 95%