N'-[(2E)-7-chloro-5-(2-chlorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-ylidene]acetohydrazide

• ChemBase ID: 164256
• Molecular Formular: C17H14Cl2N4O
• Molecular Mass: 361.22526
• Monoisotopic Mass: 360.05446645
• SMILES: C1(=NC/C(=N\NC(=O)C)/Nc2c1cc(cc2)Cl)c1c(cccc1)Cl
• Canonical SMILES: CC(=O)N/N=C/1\CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1Cl
• InChI: InChI=1S/C17H14Cl2N4O/c1-10(24)22-23-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)21-16/h2-8H,9H2,1H3,(H,21,23)(H,22,24)
• InChIKey: ZNTCRVRFRFXCFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(2E)-7-chloro-5-(2-chlorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-ylidene]acetohydrazide
• IUPAC Traditional name: N'-[(2E)-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetohydrazide
• Synonyms: 7-Chloro-5-(o-chlorophenyl)-2-methylenehydrazide Acetic Acid 3H-1,4-Benzodiazepine; 2-[7-Chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazide Acetic Acid; 7-Chloro-5-(2-chlorophenyl)-2-methylenehydrazide Acetic Acid 3H-1,4-Benzodiazepine

Database IDs

• CAS Number: 41837-74-5
• PubChem SID: 162258391
• PubChem CID: 628631

CALCULATED PROPERTIES

• Acid pKa: 7.858575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5914046
• LogD (pH = 7.4): 3.0453532
• Log P: 3.2392774
• Molar Refractivity: 96.4238 cm^3
• Polarizability: 35.942413 Å^3
• Polar Surface Area: 65.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C365635

An intermediate in the synthesis of Triazolam (T765380) metabolites.