N-(5,6-diphenyl-1,2,4-triazin-3-yl)-3,5-dinitro-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide

C31H21N7O5 — CID 10030943

About N-(5,6-diphenyl-1,2,4-triazin-3-yl)-3,5-dinitro-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide

N-(5,6-diphenyl-1,2,4-triazin-3-yl)-3,5-dinitro-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide (PubChem CID 10030943) has the molecular formula C31H21N7O5 and a molecular weight of 571.55 g/mol. Its IUPAC name is N-(5,6-diphenyl-1,2,4-triazin-3-yl)-3,5-dinitro-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide.

Molecular Properties

• Compound Name: N-(5,6-diphenyl-1,2,4-triazin-3-yl)-3,5-dinitro-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
• PubChem CID: 10030943
• Molecular Formula: C31H21N7O5
• Molecular Weight: 571.55 g/mol
• Exact Mass: 571.16
• IUPAC Name: N-(5,6-diphenyl-1,2,4-triazin-3-yl)-3,5-dinitro-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
• SMILES: O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(/N=C/C=C/c1ccccc1)c1nnc(-c2ccccc2)c(-c2ccccc2)n1
• InChI: InChI=1S/C31H21N7O5/c39-30(25-19-26(37(40)41)21-27(20-25)38(42)43)36(32-18-10-13-22-11-4-1-5-12-22)31-33-28(23-14-6-2-7-15-23)29(34-35-31)24-16-8-3-9-17-24/h1-21H/b13-10+,32-18+
• InChIKey: XPVAHVWOQPGWSR-BMXDAKTDSA-N
• XLogP: 6.37
• TPSA: 157.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.55
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5,6-diphenyl-1,2,4-triazin-3-yl)-3,5-dinitro-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide?

The IUPAC name of N-(5,6-diphenyl-1,2,4-triazin-3-yl)-3,5-dinitro-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide (CID 10030943) is N-(5,6-diphenyl-1,2,4-triazin-3-yl)-3,5-dinitro-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide.

What is the SMILES notation for N-(5,6-diphenyl-1,2,4-triazin-3-yl)-3,5-dinitro-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide?

The canonical SMILES for N-(5,6-diphenyl-1,2,4-triazin-3-yl)-3,5-dinitro-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide is O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(/N=C/C=C/c1ccccc1)c1nnc(-c2ccccc2)c(-c2ccccc2)n1.

What is the InChIKey of N-(5,6-diphenyl-1,2,4-triazin-3-yl)-3,5-dinitro-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide?

The InChIKey is XPVAHVWOQPGWSR-BMXDAKTDSA-N. The full InChI is InChI=1S/C31H21N7O5/c39-30(25-19-26(37(40)41)21-27(20-25)38(42)43)36(32-18-10-13-22-11-4-1-5-12-22)31-33-28(23-14-6-2-7-15-23)29(34-35-31)24-16-8-3-9-17-24/h1-21H/b13-10+,32-18+.

What are the key properties of N-(5,6-diphenyl-1,2,4-triazin-3-yl)-3,5-dinitro-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide?

N-(5,6-diphenyl-1,2,4-triazin-3-yl)-3,5-dinitro-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide has a molecular weight of 571.55 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-diphenyl-1,2,4-triazin-3-yl)-3,5-dinitro-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide is sourced from PubChem (CID 10030943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).