1-(2,4-dichlorophenyl)-1H-1,2,3-triazole-4-carbaldehyde

• ChemBase ID: 243426
• Molecular Formular: C9H5Cl2N3O
• Molecular Mass: 242.0615
• Monoisotopic Mass: 240.98096716
• SMILES: n1(nnc(c1)C=O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=Cc1nnn(c1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H5Cl2N3O/c10-6-1-2-9(8(11)3-6)14-4-7(5-15)12-13-14/h1-5H
• InChIKey: LCCOQKGOIDIVLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)-1H-1,2,3-triazole-4-carbaldehyde
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)-1,2,3-triazole-4-carbaldehyde
• Synonyms: 1-(2,4-dichlorophenyl)-1H-1,2,3-triazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD21715560
• PubChem SID: 164299336
• PubChem CID: 66216019

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.273323
• LogD (pH = 7.4): 3.2733233
• Log P: 3.2733233
• Molar Refractivity: 58.5851 cm^3
• Polarizability: 22.257872 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.075

Product Information

• Purity: 95%