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

• ChemBase ID: 60469
• Molecular Formular: C18H18Cl2N6O2S
• Molecular Mass: 453.34552
• Monoisotopic Mass: 452.05890021
• SMILES: n1(c(nnc1CNc1c(OC)cccc1)SCC(=O)NN)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccc(cc1Cl)Cl)CNc1ccccc1OC
• InChI: InChI=1S/C18H18Cl2N6O2S/c1-28-15-5-3-2-4-13(15)22-9-16-24-25-18(29-10-17(27)23-21)26(16)14-7-6-11(19)8-12(14)20/h2-8,22H,9-10,21H2,1H3,(H,23,27)
• InChIKey: MDZLLWAKOAIQGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103406
• PubChem SID: 162026210
• PubChem CID: 56760757

CALCULATED PROPERTIES

• Acid pKa: 11.13307
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.2401102
• LogD (pH = 7.4): 2.2440715
• Log P: 2.2442
• Molar Refractivity: 129.1995 cm^3
• Polarizability: 44.8186 Å^3
• Polar Surface Area: 107.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false