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

• ChemBase ID: 60463
• Molecular Formular: C18H20N6O2S
• Molecular Mass: 384.4554
• Monoisotopic Mass: 384.13684491
• SMILES: n1(c(nnc1CNc1ccc(cc1)OC)SCC(=O)NN)c1ccccc1
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccccc1)CNc1ccc(cc1)OC
• InChI: InChI=1S/C18H20N6O2S/c1-26-15-9-7-13(8-10-15)20-11-16-22-23-18(27-12-17(25)21-19)24(16)14-5-3-2-4-6-14/h2-10,20H,11-12,19H2,1H3,(H,21,25)
• InChIKey: PREGYSKOPWFFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103403
• PubChem SID: 162026204
• PubChem CID: 56760753

CALCULATED PROPERTIES

• Acid pKa: 12.2105665
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.197797
• LogD (pH = 7.4): 1.2080616
• Log P: 1.2082
• Molar Refractivity: 119.5899 cm^3
• Polarizability: 41.01864 Å^3
• Polar Surface Area: 107.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false