ethyl 5-oxo-3-phenyl-4H-1,2,4-triazine-6-carboxylate

C12H11N3O3 — CID 135439813

IUPACethyl 5-oxo-3-phenyl-4H-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C12H11N3O3/c1-2-18-12(17)9-11(16)13-10(15-14-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,13,15,16)
InChIKeyIVZRAUQVYNSJNL-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.01
Rot. Bonds3

About ethyl 5-oxo-3-phenyl-4H-1,2,4-triazine-6-carboxylate

ethyl 5-oxo-3-phenyl-4H-1,2,4-triazine-6-carboxylate (PubChem CID 135439813) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is ethyl 5-oxo-3-phenyl-4H-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-3-phenyl-4H-1,2,4-triazine-6-carboxylate
PubChem CID135439813
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Nameethyl 5-oxo-3-phenyl-4H-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C12H11N3O3/c1-2-18-12(17)9-11(16)13-10(15-14-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,13,15,16)
InChIKeyIVZRAUQVYNSJNL-UHFFFAOYSA-N
XLogP1.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-3-phenyl-4H-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 5-oxo-3-phenyl-4H-1,2,4-triazine-6-carboxylate (CID 135439813) is ethyl 5-oxo-3-phenyl-4H-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 5-oxo-3-phenyl-4H-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 5-oxo-3-phenyl-4H-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nnc(-c2ccccc2)[nH]c1=O.
What is the InChIKey of ethyl 5-oxo-3-phenyl-4H-1,2,4-triazine-6-carboxylate?
The InChIKey is IVZRAUQVYNSJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-2-18-12(17)9-11(16)13-10(15-14-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,13,15,16).
What are the key properties of ethyl 5-oxo-3-phenyl-4H-1,2,4-triazine-6-carboxylate?
ethyl 5-oxo-3-phenyl-4H-1,2,4-triazine-6-carboxylate has a molecular weight of 245.24 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-3-phenyl-4H-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 135439813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).