2-N-[(5-nitrofuran-2-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine

C20H16N8O3 — CID 3110405

IUPAC2-N-[(5-nitrofuran-2-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
SMILESO=[N+]([O-])c1ccc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1
InChIInChI=1S/C20H16N8O3/c29-28(30)17-12-11-16(31-17)13-21-27-20-25-18(22-14-7-3-1-4-8-14)24-19(26-20)23-15-9-5-2-6-10-15/h1-13H,(H3,22,23,24,25,26,27)
InChIKeyIZQJOMLNSLCKJZ-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.31
Rot. Bonds8

About 2-N-[(5-nitrofuran-2-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine

2-N-[(5-nitrofuran-2-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 3110405) has the molecular formula C20H16N8O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-N-[(5-nitrofuran-2-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[(5-nitrofuran-2-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID3110405
Molecular FormulaC20H16N8O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name2-N-[(5-nitrofuran-2-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
SMILESO=[N+]([O-])c1ccc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1
InChIInChI=1S/C20H16N8O3/c29-28(30)17-12-11-16(31-17)13-21-27-20-25-18(22-14-7-3-1-4-8-14)24-19(26-20)23-15-9-5-2-6-10-15/h1-13H,(H3,22,23,24,25,26,27)
InChIKeyIZQJOMLNSLCKJZ-UHFFFAOYSA-N
XLogP4.31
TPSA143.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

Analyze 2-N-[(5-nitrofuran-2-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine 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 2-N-[(5-nitrofuran-2-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[(5-nitrofuran-2-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine (CID 3110405) is 2-N-[(5-nitrofuran-2-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[(5-nitrofuran-2-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[(5-nitrofuran-2-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is O=[N+]([O-])c1ccc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1.
What is the InChIKey of 2-N-[(5-nitrofuran-2-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is IZQJOMLNSLCKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8O3/c29-28(30)17-12-11-16(31-17)13-21-27-20-25-18(22-14-7-3-1-4-8-14)24-19(26-20)23-15-9-5-2-6-10-15/h1-13H,(H3,22,23,24,25,26,27).
What are the key properties of 2-N-[(5-nitrofuran-2-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
2-N-[(5-nitrofuran-2-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 416.40 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-nitrofuran-2-yl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 3110405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).