2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)phenyl]acetonitrile

• ChemBase ID: 157473
• Molecular Formular: C17H9Cl3N4O2
• Molecular Mass: 407.63796
• Monoisotopic Mass: 405.97910859
• SMILES: c1cc(ccc1C(C#N)c1c(cc(cc1Cl)n1c(=O)[nH]c(=O)cn1)Cl)Cl
• Canonical SMILES: N#CC(c1c(Cl)cc(cc1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)
• InChIKey: ZSZFUDFOPOMEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)phenyl]acetonitrile
• IUPAC Traditional name: diclazuril
• Synonyms: 2,6-Dichloro-α-(4-chlorophenyl)-4-(4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl)-benzeneacetonitrile; Clinacox; Nuoqiu; P 64433; R 64433; Vecoxan; Diclazuril; 2,6-Dichloro-α-(4-chlorophenyl)-4-[4,5-dihydro-3,5-dioxo-1,2,4-triazin-2(3H)-yl]benzeneacetonitrile; Diclazuril; 2,6-二氯-α-(4-氯苯)-4-[4,5-二羟基-3,5-二氧-1,2,4-三嗪-2(3H)-基]苯乙腈; 地克珠利

Database IDs

• CAS Number: 101831-37-2
• MDL Number: MFCD00867203
• PubChem SID: 162251610; 24860829
• PubChem CID: 456389

CALCULATED PROPERTIES

• Acid pKa: 6.225955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.160332
• LogD (pH = 7.4): 3.1000922
• Log P: 4.2342014
• Molar Refractivity: 98.067 cm^3
• Polarizability: 37.146614 Å^3
• Polar Surface Area: 85.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Target: Others

Product Information

• Grade: VETRANAL™, analytical standard
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C17H9Cl3N4O2

DETAILS

Sigma Aldrich - 34057

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - D436200

Nucleotide analog with broad-spectrum anticoccidial activity. Coccidiostat.

REFERENCES

• Maes, L., et al.: J. Parasitol., 74, 931 (1988)