3-ethyl-2-(4-methoxyphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile

C13H12N4O2 — CID 4873722

IUPAC3-ethyl-2-(4-methoxyphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile
SMILESCCc1nc(=O)c(C#N)nn1-c1ccc(OC)cc1
InChIInChI=1S/C13H12N4O2/c1-3-12-15-13(18)11(8-14)16-17(12)9-4-6-10(19-2)7-5-9/h4-7H,3H2,1-2H3
InChIKeyMOEOERUPWICBBK-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.07
Rot. Bonds3

About 3-ethyl-2-(4-methoxyphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile

3-ethyl-2-(4-methoxyphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile (PubChem CID 4873722) has the molecular formula C13H12N4O2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-ethyl-2-(4-methoxyphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name3-ethyl-2-(4-methoxyphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile
PubChem CID4873722
Molecular FormulaC13H12N4O2
Molecular Weight256.27 g/mol
Exact Mass256.10
IUPAC Name3-ethyl-2-(4-methoxyphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile
SMILESCCc1nc(=O)c(C#N)nn1-c1ccc(OC)cc1
InChIInChI=1S/C13H12N4O2/c1-3-12-15-13(18)11(8-14)16-17(12)9-4-6-10(19-2)7-5-9/h4-7H,3H2,1-2H3
InChIKeyMOEOERUPWICBBK-UHFFFAOYSA-N
XLogP1.07
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-ethyl-2-(4-methoxyphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(4-methoxyphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 3-ethyl-2-(4-methoxyphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile (CID 4873722) is 3-ethyl-2-(4-methoxyphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 3-ethyl-2-(4-methoxyphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 3-ethyl-2-(4-methoxyphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile is CCc1nc(=O)c(C#N)nn1-c1ccc(OC)cc1.
What is the InChIKey of 3-ethyl-2-(4-methoxyphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is MOEOERUPWICBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-3-12-15-13(18)11(8-14)16-17(12)9-4-6-10(19-2)7-5-9/h4-7H,3H2,1-2H3.
What are the key properties of 3-ethyl-2-(4-methoxyphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile?
3-ethyl-2-(4-methoxyphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 256.27 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(4-methoxyphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 4873722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).