ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate

C12H8Cl5N3O2 — CID 3033865

IUPACethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3
InChIKeyGMBRUAIJEFRHFQ-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.58
Rot. Bonds3

About ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate

ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate (PubChem CID 3033865) has the molecular formula C12H8Cl5N3O2 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate
PubChem CID3033865
Molecular FormulaC12H8Cl5N3O2
Molecular Weight403.48 g/mol
Exact Mass400.91
IUPAC Nameethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3
InChIKeyGMBRUAIJEFRHFQ-UHFFFAOYSA-N
XLogP4.58
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid
CID 4527956
1-(3,5-Dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid
CID 2763754
ethyl 1-(4-chlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylate
CID 1487021
ethyl 1-(2,4-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylate
CID 3314370
1-(4-chlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid
CID 1487023
ethyl 1-(3,5-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylate
CID 1473958
3-[4-(2,4-Dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl acetate
CID 155461381
Fenchlorazole
CID 93536
1-(2,4-dichlorophenyl)-N,N,5-trimethyl-1H-1,2,4-triazole-3-carboxamide
CID 4270235
ethyl 1-(2,5-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylate
CID 5214307
1-(2-chlorophenyl)-5-(propan-2-yl)-1H-1,2,4-triazole-3-carboxylic acid
CID 43652323
1-(2-chlorophenyl)-5-cyclopropyl-1H-1,2,4-triazole-3-carboxylic acid
CID 43652324

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate (CID 3033865) is ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is GMBRUAIJEFRHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3.
What are the key properties of ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate?
ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 3033865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).