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

• ChemBase ID: 33237
• Molecular Formular: C18H19IN6OS
• Molecular Mass: 494.35253
• Monoisotopic Mass: 494.03857826
• SMILES: n1(c(nnc1CNc1c(cc(cc1)I)C)SCC(=O)NN)c1ccccc1
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccccc1)CNc1ccc(cc1C)I
• InChI: InChI=1S/C18H19IN6OS/c1-12-9-13(19)7-8-15(12)21-10-16-23-24-18(27-11-17(26)22-20)25(16)14-5-3-2-4-6-14/h2-9,21H,10-11,20H2,1H3,(H,22,26)
• InChIKey: MCBAMMANPHUXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11696411
• PubChem SID: 160996544
• PubChem CID: 25219127

CALCULATED PROPERTIES

• Polarizability: 45.3135 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.210536
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.9157975
• LogD (pH = 7.4): 2.9186568
• Log P: 2.9187
• Molar Refractivity: 131.5304 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false