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

• ChemBase ID: 33310
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: n1(c(nnc1CNc1cc(ccc1)C)SCC(=O)NN)c1ccccc1
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccccc1)CNc1cccc(c1)C
• InChI: InChI=1S/C18H20N6OS/c1-13-6-5-7-14(10-13)20-11-16-22-23-18(26-12-17(25)21-19)24(16)15-8-3-2-4-9-15/h2-10,20H,11-12,19H2,1H3,(H,21,25)
• InChIKey: NYRUUTHUIRRVHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02255657
• PubChem SID: 160996617
• PubChem CID: 25219161

CALCULATED PROPERTIES

• Acid pKa: 12.242896
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9247117
• LogD (pH = 7.4): 1.9280512
• Log P: 1.9281
• Molar Refractivity: 118.1679 cm^3
• Polarizability: 40.26372 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