2-{[bis(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

• ChemBase ID: 239813
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(cc1)C)c1ccc(cc1)C
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccc(cc1)C)c1ccc(cc1)C
• InChI: InChI=1S/C18H19N5OS/c1-12-3-7-14(8-4-12)17-21-22-18(25-11-16(24)20-19)23(17)15-9-5-13(2)6-10-15/h3-10H,11,19H2,1-2H3,(H,20,24)
• InChIKey: KSZBEJBDBWKQIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[bis(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
• IUPAC Traditional name: 2-{[bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
• Synonyms: 2-{[bis(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

Database IDs

• MDL Number: MFCD07364296
• PubChem SID: 164295723
• PubChem CID: 16637102

CALCULATED PROPERTIES

• Acid pKa: 12.4379425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.975538
• LogD (pH = 7.4): 2.977965
• Log P: 2.978
• Molar Refractivity: 124.1773 cm^3
• Polarizability: 39.72773 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.874

Product Information

• Purity: 95%