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

• ChemBase ID: 33233
• Molecular Formular: C17H17IN6OS
• Molecular Mass: 480.32595
• Monoisotopic Mass: 480.02292819
• SMILES: n1(c(nnc1CNc1ccc(I)cc1)SCC(=O)NN)c1ccccc1
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccccc1)CNc1ccc(cc1)I
• InChI: InChI=1S/C17H17IN6OS/c18-12-6-8-13(9-7-12)20-10-15-22-23-17(26-11-16(25)21-19)24(15)14-4-2-1-3-5-14/h1-9,20H,10-11,19H2,(H,21,25)
• InChIKey: YUEDRWLZFRISSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11696410
• PubChem SID: 160996540
• PubChem CID: 25219126

CALCULATED PROPERTIES

• Acid pKa: 12.204146
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.448543
• LogD (pH = 7.4): 2.451456
• Log P: 2.4515
• Molar Refractivity: 126.4892 cm^3
• Polarizability: 43.560772 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false