2-{[4-(2,4-dichlorophenyl)-5-{[(naphthalen-1-yl)amino]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

• ChemBase ID: 60459
• Molecular Formular: C21H18Cl2N6OS
• Molecular Mass: 473.37822
• Monoisotopic Mass: 472.06398559
• SMILES: n1(c(nnc1CNc1c2c(ccc1)cccc2)SCC(=O)NN)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccc(cc1Cl)Cl)CNc1cccc2c1cccc2
• InChI: InChI=1S/C21H18Cl2N6OS/c22-14-8-9-18(16(23)10-14)29-19(27-28-21(29)31-12-20(30)26-24)11-25-17-7-3-5-13-4-1-2-6-15(13)17/h1-10,25H,11-12,24H2,(H,26,30)
• InChIKey: KARTUAZCJGAPMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2,4-dichlorophenyl)-5-{[(naphthalen-1-yl)amino]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
• IUPAC Traditional name: 2-{[4-(2,4-dichlorophenyl)-5-[(naphthalen-1-ylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
• Synonyms: 2-({4-(2,4-Dichlorophenyl)-5-[(1-naphthylamino)-methyl]-4H-1,2,4-triazol-3-yl}thio)acetohydrazide

Database IDs

• MDL Number: MFCD19103400
• PubChem SID: 162026200
• PubChem CID: 56760750

CALCULATED PROPERTIES

• Acid pKa: 11.259165
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.4964063
• LogD (pH = 7.4): 3.4990084
• Log P: 3.4991
• Molar Refractivity: 139.1865 cm^3
• Polarizability: 49.731876 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false