ethyl 6-oxo-1-[3-(2H-triazol-4-yl)phenyl]pyridine-3-carboxylate

C16H14N4O3 — CID 167473451

IUPACethyl 6-oxo-1-[3-(2H-triazol-4-yl)phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(=O)n(-c2cccc(-c3cn[nH]n3)c2)c1
InChIInChI=1S/C16H14N4O3/c1-2-23-16(22)12-6-7-15(21)20(10-12)13-5-3-4-11(8-13)14-9-17-19-18-14/h3-10H,2H2,1H3,(H,17,18,19)
InChIKeyPGZLVBMNRPXUHC-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.80
Rot. Bonds4

About ethyl 6-oxo-1-[3-(2H-triazol-4-yl)phenyl]pyridine-3-carboxylate

ethyl 6-oxo-1-[3-(2H-triazol-4-yl)phenyl]pyridine-3-carboxylate (PubChem CID 167473451) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is ethyl 6-oxo-1-[3-(2H-triazol-4-yl)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-1-[3-(2H-triazol-4-yl)phenyl]pyridine-3-carboxylate
PubChem CID167473451
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Nameethyl 6-oxo-1-[3-(2H-triazol-4-yl)phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(=O)n(-c2cccc(-c3cn[nH]n3)c2)c1
InChIInChI=1S/C16H14N4O3/c1-2-23-16(22)12-6-7-15(21)20(10-12)13-5-3-4-11(8-13)14-9-17-19-18-14/h3-10H,2H2,1H3,(H,17,18,19)
InChIKeyPGZLVBMNRPXUHC-UHFFFAOYSA-N
XLogP1.80
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-oxo-1-[3-(2H-triazol-4-yl)phenyl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-oxo-1-[3-(2-oxo-1H-imidazol-3-yl)phenyl]pyridine-3-carboxylate
CID 167473466
ethyl 1-(3-acetamidophenyl)-6-oxopyridine-3-carboxylate
CID 167473354
ethyl 1-(4-ethoxycarbonylphenyl)-6-oxopyridine-3-carboxylate
CID 11278480
ethyl 1-(2-methylphenyl)-6-oxopyridine-3-carboxylate
CID 11499855
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 5-methyl-1-phenylpyrrole-3-carboxylate
CID 86012716
ethyl 3-(6-oxo-1H-pyridin-3-yl)benzoate
CID 122358497
ethyl 3-(5-methyl-2-pyridinyl)benzoate
CID 71746517
ethyl 1-methyl-2-oxoquinoline-7-carboxylate
CID 121231685
ethyl 4-(1H-pyrazol-4-yl)benzoate
CID 121435985
ethyl 1-tert-butyl-6-oxopyridine-3-carboxylate
CID 67056855
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-1-[3-(2H-triazol-4-yl)phenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-oxo-1-[3-(2H-triazol-4-yl)phenyl]pyridine-3-carboxylate (CID 167473451) is ethyl 6-oxo-1-[3-(2H-triazol-4-yl)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-oxo-1-[3-(2H-triazol-4-yl)phenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-oxo-1-[3-(2H-triazol-4-yl)phenyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(=O)n(-c2cccc(-c3cn[nH]n3)c2)c1.
What is the InChIKey of ethyl 6-oxo-1-[3-(2H-triazol-4-yl)phenyl]pyridine-3-carboxylate?
The InChIKey is PGZLVBMNRPXUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-2-23-16(22)12-6-7-15(21)20(10-12)13-5-3-4-11(8-13)14-9-17-19-18-14/h3-10H,2H2,1H3,(H,17,18,19).
What are the key properties of ethyl 6-oxo-1-[3-(2H-triazol-4-yl)phenyl]pyridine-3-carboxylate?
ethyl 6-oxo-1-[3-(2H-triazol-4-yl)phenyl]pyridine-3-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-1-[3-(2H-triazol-4-yl)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 167473451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).