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

• ChemBase ID: 33306
• Molecular Formular: C14H20N6O2S
• Molecular Mass: 336.4126
• Monoisotopic Mass: 336.13684491
• SMILES: n1(c(nnc1CNc1ccc(cc1)OCC)SCC(=O)NN)C
• Canonical SMILES: CCOc1ccc(cc1)NCc1nnc(n1C)SCC(=O)NN
• InChI: InChI=1S/C14H20N6O2S/c1-3-22-11-6-4-10(5-7-11)16-8-12-18-19-14(20(12)2)23-9-13(21)17-15/h4-7,16H,3,8-9,15H2,1-2H3,(H,17,21)
• InChIKey: FXJTYQBLCNYSCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11696432
• PubChem SID: 160996613
• PubChem CID: 25219158

CALCULATED PROPERTIES

• Acid pKa: 11.962669
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.04715874
• LogD (pH = 7.4): -0.036890205
• Log P: -0.036747165
• Molar Refractivity: 94.2416 cm^3
• Polarizability: 34.387783 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