ethyl 1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate

C11H10ClN3O3 — CID 135888302

IUPACethyl 1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C11H10ClN3O3/c1-2-18-10(16)9-13-11(17)15(14-9)8-5-3-7(12)4-6-8/h3-6H,2H2,1H3,(H,13,14,17)
InChIKeyIFFMZQDVAISQLB-UHFFFAOYSA-N
MW267.67 g/mol
LogP1.39
Rot. Bonds3

About ethyl 1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate

ethyl 1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate (PubChem CID 135888302) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate
PubChem CID135888302
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Nameethyl 1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C11H10ClN3O3/c1-2-18-10(16)9-13-11(17)15(14-9)8-5-3-7(12)4-6-8/h3-6H,2H2,1H3,(H,13,14,17)
InChIKeyIFFMZQDVAISQLB-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-(4-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetate
CID 4602133
Ethyl 7-anilino-1-(4-chlorophenyl)-5-oxo-1,5-dihydro[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
CID 1236180
ethyl 2-[4-(3-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetate
CID 4367022
Ethyl 2-[4-(4-chlorophenyl)-5-oxotetrazol-1-yl]acetate
CID 16750844
Ethyl 2-[4-(4-chlorophenyl)-5-oxotetrazol-1-yl]propanoate
CID 44423708
Methyl 5-oxo-1-phenyl-2,5-dihydro-1H-1,2,4-triazole-3-carboxylate
CID 135949949
Ethyl 5-amino-1-(4-chlorophenyl)-6-oxo-1,6-dihydro-1,2,4-triazine-3-carboxylate
CID 755676
2-(4-chlorophenyl)-5-methyl-3(2H,4H)-1,2,4-triazolone
CID 135578186
Ethyl 5-oxo-1-phenyl-2,5-dihydro-1H-1,2,4-triazole-3-carboxylate
CID 135741324
1-(4-Chloro-phenyl)-8a-methyl-6-oxo-1,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylic acid ethyl ester
CID 129729404
Ethyl 1-(4-chlorophenyl)-5,7-dioxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
CID 139234125
Ethyl 1-(2-fluorophenyl)-5-oxo-2,5-dihydro-1H-1,2,4-triazole-3-carboxylate
CID 135949946

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate (CID 135888302) is ethyl 1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of ethyl 1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate?
The InChIKey is IFFMZQDVAISQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-2-18-10(16)9-13-11(17)15(14-9)8-5-3-7(12)4-6-8/h3-6H,2H2,1H3,(H,13,14,17).
What are the key properties of ethyl 1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate?
ethyl 1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazole-3-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-4H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 135888302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).