3-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N-diethyl-4-[(4-nitrophenyl)diazenyl]benzene-1,3-diamine

C20H21ClN8O3 — CID 102149168

About 3-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N-diethyl-4-[(4-nitrophenyl)diazenyl]benzene-1,3-diamine

3-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N-diethyl-4-[(4-nitrophenyl)diazenyl]benzene-1,3-diamine (PubChem CID 102149168) has the molecular formula C20H21ClN8O3 and a molecular weight of 456.89 g/mol. Its IUPAC name is 3-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N-diethyl-4-[(4-nitrophenyl)diazenyl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N-diethyl-4-[(4-nitrophenyl)diazenyl]benzene-1,3-diamine
• PubChem CID: 102149168
• Molecular Formula: C20H21ClN8O3
• Molecular Weight: 456.89 g/mol
• Exact Mass: 456.14
• IUPAC Name: 3-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N-diethyl-4-[(4-nitrophenyl)diazenyl]benzene-1,3-diamine
• SMILES: CCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)c(Nc2nc(Cl)nc(OC)n2)c1
• InChI: InChI=1S/C20H21ClN8O3/c1-4-28(5-2)15-10-11-16(27-26-13-6-8-14(9-7-13)29(30)31)17(12-15)22-19-23-18(21)24-20(25-19)32-3/h6-12H,4-5H2,1-3H3,(H,22,23,24,25)/b27-26+
• InChIKey: OQXXXRUKVFFICP-CYYJNZCTSA-N
• XLogP: 5.45
• TPSA: 131.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.89
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 3-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N-diethyl-4-[(4-nitrophenyl)diazenyl]benzene-1,3-diamine?

The IUPAC name of 3-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N-diethyl-4-[(4-nitrophenyl)diazenyl]benzene-1,3-diamine (CID 102149168) is 3-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N-diethyl-4-[(4-nitrophenyl)diazenyl]benzene-1,3-diamine.

What is the SMILES notation for 3-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N-diethyl-4-[(4-nitrophenyl)diazenyl]benzene-1,3-diamine?

The canonical SMILES for 3-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N-diethyl-4-[(4-nitrophenyl)diazenyl]benzene-1,3-diamine is CCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)c(Nc2nc(Cl)nc(OC)n2)c1.

What is the InChIKey of 3-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N-diethyl-4-[(4-nitrophenyl)diazenyl]benzene-1,3-diamine?

The InChIKey is OQXXXRUKVFFICP-CYYJNZCTSA-N. The full InChI is InChI=1S/C20H21ClN8O3/c1-4-28(5-2)15-10-11-16(27-26-13-6-8-14(9-7-13)29(30)31)17(12-15)22-19-23-18(21)24-20(25-19)32-3/h6-12H,4-5H2,1-3H3,(H,22,23,24,25)/b27-26+.

What are the key properties of 3-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N-diethyl-4-[(4-nitrophenyl)diazenyl]benzene-1,3-diamine?

3-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N-diethyl-4-[(4-nitrophenyl)diazenyl]benzene-1,3-diamine has a molecular weight of 456.89 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N-diethyl-4-[(4-nitrophenyl)diazenyl]benzene-1,3-diamine is sourced from PubChem (CID 102149168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).