2-(4-chlorophenyl)-3-ethoxy-4-methyl-5-oxo-3H-1,2,4-triazine-6-carbonitrile

C13H13ClN4O2 — CID 15881974

IUPAC2-(4-chlorophenyl)-3-ethoxy-4-methyl-5-oxo-3H-1,2,4-triazine-6-carbonitrile
SMILESCCOC1N(C)C(=O)C(C#N)=NN1c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O2/c1-3-20-13-17(2)12(19)11(8-15)16-18(13)10-6-4-9(14)5-7-10/h4-7,13H,3H2,1-2H3
InChIKeyPZLIPZLAZXKAOE-UHFFFAOYSA-N
MW292.73 g/mol
LogP1.82
Rot. Bonds3

About 2-(4-chlorophenyl)-3-ethoxy-4-methyl-5-oxo-3H-1,2,4-triazine-6-carbonitrile

2-(4-chlorophenyl)-3-ethoxy-4-methyl-5-oxo-3H-1,2,4-triazine-6-carbonitrile (PubChem CID 15881974) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-ethoxy-4-methyl-5-oxo-3H-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-ethoxy-4-methyl-5-oxo-3H-1,2,4-triazine-6-carbonitrile
PubChem CID15881974
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name2-(4-chlorophenyl)-3-ethoxy-4-methyl-5-oxo-3H-1,2,4-triazine-6-carbonitrile
SMILESCCOC1N(C)C(=O)C(C#N)=NN1c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O2/c1-3-20-13-17(2)12(19)11(8-15)16-18(13)10-6-4-9(14)5-7-10/h4-7,13H,3H2,1-2H3
InChIKeyPZLIPZLAZXKAOE-UHFFFAOYSA-N
XLogP1.82
TPSA68.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-ethoxy-4-methyl-5-oxo-3H-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-3-ethoxy-4-methyl-5-oxo-3H-1,2,4-triazine-6-carbonitrile (CID 15881974) is 2-(4-chlorophenyl)-3-ethoxy-4-methyl-5-oxo-3H-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-3-ethoxy-4-methyl-5-oxo-3H-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-3-ethoxy-4-methyl-5-oxo-3H-1,2,4-triazine-6-carbonitrile is CCOC1N(C)C(=O)C(C#N)=NN1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-ethoxy-4-methyl-5-oxo-3H-1,2,4-triazine-6-carbonitrile?
The InChIKey is PZLIPZLAZXKAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c1-3-20-13-17(2)12(19)11(8-15)16-18(13)10-6-4-9(14)5-7-10/h4-7,13H,3H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-3-ethoxy-4-methyl-5-oxo-3H-1,2,4-triazine-6-carbonitrile?
2-(4-chlorophenyl)-3-ethoxy-4-methyl-5-oxo-3H-1,2,4-triazine-6-carbonitrile has a molecular weight of 292.73 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-ethoxy-4-methyl-5-oxo-3H-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 15881974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).