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

• ChemBase ID: 239856
• Molecular Formular: C15H13BrN6OS
• Molecular Mass: 405.27232
• Monoisotopic Mass: 404.00549207
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccncc1)c1ccc(cc1)Br
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccc(cc1)Br)c1ccncc1
• InChI: InChI=1S/C15H13BrN6OS/c16-11-1-3-12(4-2-11)22-14(10-5-7-18-8-6-10)20-21-15(22)24-9-13(23)19-17/h1-8H,9,17H2,(H,19,23)
• InChIKey: CBHDSUIVYFNTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364339
• PubChem SID: 164295766
• PubChem CID: 16637140

CALCULATED PROPERTIES

• Acid pKa: 11.679228
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5140054
• LogD (pH = 7.4): 1.5233576
• Log P: 1.5235
• Molar Refractivity: 119.5608 cm^3
• Polarizability: 38.047314 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.341

Product Information

• Purity: 95%