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

• ChemBase ID: 239855
• Molecular Formular: C16H16N6OS
• Molecular Mass: 340.40284
• Monoisotopic Mass: 340.11063016
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccncc1)c1ccc(cc1)C
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccc(cc1)C)c1ccncc1
• InChI: InChI=1S/C16H16N6OS/c1-11-2-4-13(5-3-11)22-15(12-6-8-18-9-7-12)20-21-16(22)24-10-14(23)19-17/h2-9H,10,17H2,1H3,(H,19,23)
• InChIKey: FCXFYZDTMJIPDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364337
• PubChem SID: 164295765
• PubChem CID: 16637138

CALCULATED PROPERTIES

• Acid pKa: 12.192582
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.189406
• LogD (pH = 7.4): 1.1987728
• Log P: 1.1989
• Molar Refractivity: 116.9792 cm^3
• Polarizability: 37.059376 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.975

Product Information

• Purity: 95%