2-{[4-(2,6-diethylphenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

• ChemBase ID: 230544
• Molecular Formular: C21H25N5O2S
• Molecular Mass: 411.5205
• Monoisotopic Mass: 411.17289607
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(cc1)OC)c1c(cccc1CC)CC
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1c(CC)cccc1CC)c1ccc(cc1)OC
• InChI: InChI=1S/C21H25N5O2S/c1-4-14-7-6-8-15(5-2)19(14)26-20(16-9-11-17(28-3)12-10-16)24-25-21(26)29-13-18(27)23-22/h6-12H,4-5,13,22H2,1-3H3,(H,23,27)
• InChIKey: NDAGZLCMKDMMLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2,6-diethylphenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
• IUPAC Traditional name: 2-{[4-(2,6-diethylphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
• Synonyms: [4-(2,6-Diethyl-phenyl)-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid hydrazide

Database IDs

• MDL Number: MFCD03150721
• PubChem SID: 164286454
• PubChem CID: 2342110

CALCULATED PROPERTIES

• Acid pKa: 12.590687
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5154371
• LogD (pH = 7.4): 3.5178661
• Log P: 3.5179
• Molar Refractivity: 139.8425 cm^3
• Polarizability: 45.920918 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.636

Product Information

• Purity: 95%