2-{[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

• ChemBase ID: 239820
• Molecular Formular: C18H18ClN5O2S
• Molecular Mass: 403.88582
• Monoisotopic Mass: 403.08697352
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(cc1)Cl)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(SCC(=O)NN)nnc1c1ccc(cc1)Cl
• InChI: InChI=1S/C18H18ClN5O2S/c1-2-26-15-9-7-14(8-10-15)24-17(12-3-5-13(19)6-4-12)22-23-18(24)27-11-16(25)21-20/h3-10H,2,11,20H2,1H3,(H,21,25)
• InChIKey: OSHSPOJKPDZJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364304
• PubChem SID: 164295730
• PubChem CID: 16637110

CALCULATED PROPERTIES

• Acid pKa: 12.005756
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6489398
• LogD (pH = 7.4): 2.6513586
• Log P: 2.6514
• Molar Refractivity: 130.1115 cm^3
• Polarizability: 42.41881 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.126

Product Information

• Purity: 95%