[5-benzyl-2-(2-ethylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide

C23H20N6O2 — CID 142675949

IUPAC[5-benzyl-2-(2-ethylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide
SMILESCCc1ccccc1-n1nc2c(n/c1=N\C#N)C(Cc1ccccc1)C(=O)N(C)C2=O
InChIInChI=1S/C23H20N6O2/c1-3-16-11-7-8-12-18(16)29-23(25-14-24)26-19-17(13-15-9-5-4-6-10-15)21(30)28(2)22(31)20(19)27-29/h4-12,17H,3,13H2,1-2H3/b25-23+
InChIKeyPCWGLEIHEUOKRT-WJTDDFOZSA-N
MW412.45 g/mol
LogP2.15
Rot. Bonds4

About [5-benzyl-2-(2-ethylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide

[5-benzyl-2-(2-ethylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide (PubChem CID 142675949) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is [5-benzyl-2-(2-ethylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide.

Molecular Properties

Compound Name[5-benzyl-2-(2-ethylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide
PubChem CID142675949
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name[5-benzyl-2-(2-ethylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide
SMILESCCc1ccccc1-n1nc2c(n/c1=N\C#N)C(Cc1ccccc1)C(=O)N(C)C2=O
InChIInChI=1S/C23H20N6O2/c1-3-16-11-7-8-12-18(16)29-23(25-14-24)26-19-17(13-15-9-5-4-6-10-15)21(30)28(2)22(31)20(19)27-29/h4-12,17H,3,13H2,1-2H3/b25-23+
InChIKeyPCWGLEIHEUOKRT-WJTDDFOZSA-N
XLogP2.15
TPSA104.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [5-benzyl-2-(2-ethylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide 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 [5-benzyl-2-(2-ethylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide?
The IUPAC name of [5-benzyl-2-(2-ethylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide (CID 142675949) is [5-benzyl-2-(2-ethylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide.
What is the SMILES notation for [5-benzyl-2-(2-ethylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide?
The canonical SMILES for [5-benzyl-2-(2-ethylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide is CCc1ccccc1-n1nc2c(n/c1=N\C#N)C(Cc1ccccc1)C(=O)N(C)C2=O.
What is the InChIKey of [5-benzyl-2-(2-ethylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide?
The InChIKey is PCWGLEIHEUOKRT-WJTDDFOZSA-N. The full InChI is InChI=1S/C23H20N6O2/c1-3-16-11-7-8-12-18(16)29-23(25-14-24)26-19-17(13-15-9-5-4-6-10-15)21(30)28(2)22(31)20(19)27-29/h4-12,17H,3,13H2,1-2H3/b25-23+.
What are the key properties of [5-benzyl-2-(2-ethylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide?
[5-benzyl-2-(2-ethylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide has a molecular weight of 412.45 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzyl-2-(2-ethylphenyl)-7-methyl-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide is sourced from PubChem (CID 142675949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).