ethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate

C11H10ClN3O3 — CID 2738965

IUPACethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C11H10ClN3O3/c1-2-18-11(17)9-10(16)15(14-13-9)8-5-3-7(12)4-6-8/h3-6,14H,2H2,1H3
InChIKeyJGXVWXLIDLPNFM-UHFFFAOYSA-N
MW267.67 g/mol
LogP1.39
Rot. Bonds3

About ethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate

ethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate (PubChem CID 2738965) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate
PubChem CID2738965
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Nameethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C11H10ClN3O3/c1-2-18-11(17)9-10(16)15(14-13-9)8-5-3-7(12)4-6-8/h3-6,14H,2H2,1H3
InChIKeyJGXVWXLIDLPNFM-UHFFFAOYSA-N
XLogP1.39
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 50849373
ethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
CID 159608029
sodium 1-(4-methylphenyl)-5-oxo-2H-triazole-4-carboxamide
CID 54608700
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
ethyl 3-(4-chlorophenyl)-7-hydroxy-4,5-dioxo-6,7-dihydropyrrolo[3,4-d]pyridazine-1-carboxylate
CID 70686363
ethyl 1-(4-chlorophenyl)-5-methoxy-4-methylpyrazole-3-carboxylate
CID 142640195
ethyl 1-(4-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
CID 82587186
ethyl 4-acetyl-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 162535284
ethyl 1-(4-bromophenyl)-2-(4-chlorophenyl)-5-methylimidazole-4-carboxylate
CID 176912169
ethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate
CID 170871926
ethyl 5-chloro-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 139926661
ethyl 3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylate
CID 164852991

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate (CID 2738965) is ethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]n(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of ethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate?
The InChIKey is JGXVWXLIDLPNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-2-18-11(17)9-10(16)15(14-13-9)8-5-3-7(12)4-6-8/h3-6,14H,2H2,1H3.
What are the key properties of ethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate?
ethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate has a molecular weight of 267.67 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate is sourced from PubChem (CID 2738965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).