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

• ChemBase ID: 239809
• Molecular Formular: C19H21N5O4S
• Molecular Mass: 415.46614
• Monoisotopic Mass: 415.13142518
• SMILES: n1(c(nnc1SCC(=O)NN)c1cc(c(c(c1)OC)OC)OC)c1ccccc1
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccccc1)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C19H21N5O4S/c1-26-14-9-12(10-15(27-2)17(14)28-3)18-22-23-19(29-11-16(25)21-20)24(18)13-7-5-4-6-8-13/h4-10H,11,20H2,1-3H3,(H,21,25)
• InChIKey: OKUJJVRTXLYGAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06662143
• PubChem SID: 164295719
• PubChem CID: 12511437

CALCULATED PROPERTIES

• Acid pKa: 11.916866
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.2830417
• LogD (pH = 7.4): 1.2854563
• Log P: 1.2855
• Molar Refractivity: 133.4845 cm^3
• Polarizability: 43.757874 Å^3
• Polar Surface Area: 113.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.368

Product Information

• Purity: 95%