2-[(diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide

• ChemBase ID: 33207
• Molecular Formular: C16H15N5OS
• Molecular Mass: 325.3882
• Monoisotopic Mass: 325.09973113
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccccc1)c1ccccc1
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H15N5OS/c17-18-14(22)11-23-16-20-19-15(12-7-3-1-4-8-12)21(16)13-9-5-2-6-10-13/h1-10H,11,17H2,(H,18,22)
• InChIKey: WDPSOMKCCCJRCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
• IUPAC Traditional name: 2-[(diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
• Synonyms: (4,5-Diphenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid hydrazide; 2-[(4,5-Diphenyl-4H-1,2,4-triazol-3-yl)thio]-acetohydrazide

Database IDs

• CAS Number: 49656-91-9
• MDL Number: MFCD00518988
• PubChem SID: 160996514
• PubChem CID: 728570

CALCULATED PROPERTIES

• Acid pKa: 12.511065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.04114
• LogD (pH = 7.4): 2.0435658
• Log P: 2.0436
• Molar Refractivity: 114.0949 cm^3
• Polarizability: 36.19947 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 1.526

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%