[5,7-dibenzyl-2-(4-methoxy-2-nitrophenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide

C28H21N7O5 — CID 142675919

About [5,7-dibenzyl-2-(4-methoxy-2-nitrophenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide

[5,7-dibenzyl-2-(4-methoxy-2-nitrophenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide (PubChem CID 142675919) has the molecular formula C28H21N7O5 and a molecular weight of 535.52 g/mol. Its IUPAC name is [5,7-dibenzyl-2-(4-methoxy-2-nitrophenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide.

Molecular Properties

• Compound Name: [5,7-dibenzyl-2-(4-methoxy-2-nitrophenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide
• PubChem CID: 142675919
• Molecular Formula: C28H21N7O5
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.16
• IUPAC Name: [5,7-dibenzyl-2-(4-methoxy-2-nitrophenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide
• SMILES: COc1ccc(-n2nc3c(n/c2=N\C#N)C(Cc2ccccc2)C(=O)N(Cc2ccccc2)C3=O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H21N7O5/c1-40-20-12-13-22(23(15-20)35(38)39)34-28(30-17-29)31-24-21(14-18-8-4-2-5-9-18)26(36)33(27(37)25(24)32-34)16-19-10-6-3-7-11-19/h2-13,15,21H,14,16H2,1H3/b30-28+
• InChIKey: JDSOVOTVUNCAJL-SJCQXOIGSA-N
• XLogP: 3.07
• TPSA: 156.61 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5,7-dibenzyl-2-(4-methoxy-2-nitrophenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide?

The IUPAC name of [5,7-dibenzyl-2-(4-methoxy-2-nitrophenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide (CID 142675919) is [5,7-dibenzyl-2-(4-methoxy-2-nitrophenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide.

What is the SMILES notation for [5,7-dibenzyl-2-(4-methoxy-2-nitrophenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide?

The canonical SMILES for [5,7-dibenzyl-2-(4-methoxy-2-nitrophenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide is COc1ccc(-n2nc3c(n/c2=N\C#N)C(Cc2ccccc2)C(=O)N(Cc2ccccc2)C3=O)c([N+](=O)[O-])c1.

What is the InChIKey of [5,7-dibenzyl-2-(4-methoxy-2-nitrophenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide?

The InChIKey is JDSOVOTVUNCAJL-SJCQXOIGSA-N. The full InChI is InChI=1S/C28H21N7O5/c1-40-20-12-13-22(23(15-20)35(38)39)34-28(30-17-29)31-24-21(14-18-8-4-2-5-9-18)26(36)33(27(37)25(24)32-34)16-19-10-6-3-7-11-19/h2-13,15,21H,14,16H2,1H3/b30-28+.

What are the key properties of [5,7-dibenzyl-2-(4-methoxy-2-nitrophenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide?

[5,7-dibenzyl-2-(4-methoxy-2-nitrophenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide has a molecular weight of 535.52 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5,7-dibenzyl-2-(4-methoxy-2-nitrophenyl)-6,8-dioxo-5H-pyrido[4,3-e][1,2,4]triazin-3-ylidene]cyanamide is sourced from PubChem (CID 142675919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).