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

• ChemBase ID: 60462
• Molecular Formular: C19H21IN6OS
• Molecular Mass: 508.37911
• Monoisotopic Mass: 508.05422832
• SMILES: c1(n(c(nn1)CNc1c(cc(cc1)I)C)c1ccccc1)SC(C(=O)NN)C
• Canonical SMILES: NNC(=O)C(Sc1nnc(n1c1ccccc1)CNc1ccc(cc1C)I)C
• InChI: InChI=1S/C19H21IN6OS/c1-12-10-14(20)8-9-16(12)22-11-17-24-25-19(28-13(2)18(27)23-21)26(17)15-6-4-3-5-7-15/h3-10,13,22H,11,21H2,1-2H3,(H,23,27)
• InChIKey: QQEDQYMPJLKKDZ-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]propanehydrazide
• IUPAC Traditional name: 2-[(5-{[(4-iodo-2-methylphenyl)amino]methyl}-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanehydrazide
• Synonyms: 2-[(5-{[(4-Iodo-2-methylphenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)thio]propanohydrazide

Database IDs

• MDL Number: MFCD19103402
• PubChem SID: 162026203
• PubChem CID: 56760752

CALCULATED PROPERTIES

• Acid pKa: 12.234196
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.4533322
• LogD (pH = 7.4): 3.4561577
• Log P: 3.4562
• Molar Refractivity: 136.0243 cm^3
• Polarizability: 47.14062 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false