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

• ChemBase ID: 239817
• Molecular Formular: C17H16ClN5O2S
• Molecular Mass: 389.85924
• Monoisotopic Mass: 389.07132346
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(cc1)OC)c1ccc(cc1)Cl
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccc(cc1)Cl)c1ccc(cc1)OC
• InChI: InChI=1S/C17H16ClN5O2S/c1-25-14-8-2-11(3-9-14)16-21-22-17(26-10-15(24)20-19)23(16)13-6-4-12(18)5-7-13/h2-9H,10,19H2,1H3,(H,20,24)
• InChIKey: FULJBWUELVZLMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364301
• PubChem SID: 164295727
• PubChem CID: 16637107

CALCULATED PROPERTIES

• Acid pKa: 11.7951355
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.306436
• LogD (pH = 7.4): 2.3088522
• Log P: 2.3089
• Molar Refractivity: 125.3629 cm^3
• Polarizability: 40.56756 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.646

Product Information

• Purity: 95%