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

• ChemBase ID: 239827
• Molecular Formular: C13H17N5OS
• Molecular Mass: 291.37198
• Monoisotopic Mass: 291.11538119
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(cc1)C)CC
• Canonical SMILES: NNC(=O)CSc1nnc(n1CC)c1ccc(cc1)C
• InChI: InChI=1S/C13H17N5OS/c1-3-18-12(10-6-4-9(2)5-7-10)16-17-13(18)20-8-11(19)15-14/h4-7H,3,8,14H2,1-2H3,(H,15,19)
• InChIKey: RCEDEFROLRFZTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364309
• PubChem SID: 164295737
• PubChem CID: 16637115

CALCULATED PROPERTIES

• Acid pKa: 12.425895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3862132
• LogD (pH = 7.4): 1.3886629
• Log P: 1.3886981
• Molar Refractivity: 93.7878 cm^3
• Polarizability: 31.288055 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.818

Product Information

• Purity: 95%