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

• ChemBase ID: 33304
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: n1(c(nnc1SCC(=O)NN)C(Nc1cc(ccc1)C)C)c1ccccc1
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccccc1)C(Nc1cccc(c1)C)C
• InChI: InChI=1S/C19H22N6OS/c1-13-7-6-8-15(11-13)21-14(2)18-23-24-19(27-12-17(26)22-20)25(18)16-9-4-3-5-10-16/h3-11,14,21H,12,20H2,1-2H3,(H,22,26)
• InChIKey: FCAUYPNQTOIQDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11696430
• PubChem SID: 160996611
• PubChem CID: 25219156

CALCULATED PROPERTIES

• Acid pKa: 12.306096
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4623682
• LogD (pH = 7.4): 2.465554
• Log P: 2.4656
• Molar Refractivity: 122.6618 cm^3
• Polarizability: 42.105633 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