2-{[bis(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

• ChemBase ID: 239814
• Molecular Formular: C16H13Cl2N5OS
• Molecular Mass: 394.27832
• Monoisotopic Mass: 393.02178642
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(cc1)Cl)c1ccc(cc1)Cl
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccc(cc1)Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H13Cl2N5OS/c17-11-3-1-10(2-4-11)15-21-22-16(25-9-14(24)20-19)23(15)13-7-5-12(18)6-8-13/h1-8H,9,19H2,(H,20,24)
• InChIKey: GMTAWRXJZIKEGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364297
• PubChem SID: 164295724
• PubChem CID: 16637103

CALCULATED PROPERTIES

• Acid pKa: 11.7175455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0771394
• LogD (pH = 7.4): 3.0795488
• Log P: 3.0796
• Molar Refractivity: 123.7045 cm^3
• Polarizability: 39.929096 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.305

Product Information

• Purity: 95%