ethyl 1-(4-chlorophenyl)-5,7-dioxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate

C14H11ClN4O4 — CID 139234125

IUPACethyl 1-(4-chlorophenyl)-5,7-dioxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)C2=NC(=O)CC(=O)N12
InChIInChI=1S/C14H11ClN4O4/c1-2-23-13(22)12-17-19(9-5-3-8(15)4-6-9)14-16-10(20)7-11(21)18(12)14/h3-6H,2,7H2,1H3
InChIKeyVBVFHDJTDSZFTN-UHFFFAOYSA-N
MW334.72 g/mol
LogP1.15
Rot. Bonds3

About ethyl 1-(4-chlorophenyl)-5,7-dioxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate

ethyl 1-(4-chlorophenyl)-5,7-dioxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate (PubChem CID 139234125) has the molecular formula C14H11ClN4O4 and a molecular weight of 334.72 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-5,7-dioxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)-5,7-dioxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
PubChem CID139234125
Molecular FormulaC14H11ClN4O4
Molecular Weight334.72 g/mol
Exact Mass334.05
IUPAC Nameethyl 1-(4-chlorophenyl)-5,7-dioxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)C2=NC(=O)CC(=O)N12
InChIInChI=1S/C14H11ClN4O4/c1-2-23-13(22)12-17-19(9-5-3-8(15)4-6-9)14-16-10(20)7-11(21)18(12)14/h3-6H,2,7H2,1H3
InChIKeyVBVFHDJTDSZFTN-UHFFFAOYSA-N
XLogP1.15
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.72
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)-5,7-dioxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)-5,7-dioxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate (CID 139234125) is ethyl 1-(4-chlorophenyl)-5,7-dioxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)-5,7-dioxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)-5,7-dioxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate is CCOC(=O)C1=NN(c2ccc(Cl)cc2)C2=NC(=O)CC(=O)N12.
What is the InChIKey of ethyl 1-(4-chlorophenyl)-5,7-dioxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
The InChIKey is VBVFHDJTDSZFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O4/c1-2-23-13(22)12-17-19(9-5-3-8(15)4-6-9)14-16-10(20)7-11(21)18(12)14/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 1-(4-chlorophenyl)-5,7-dioxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
ethyl 1-(4-chlorophenyl)-5,7-dioxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate has a molecular weight of 334.72 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)-5,7-dioxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 139234125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).