N-(3-chlorophenyl)-8-[[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine

C24H18ClN7O3 — CID 162657246

About N-(3-chlorophenyl)-8-[[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine

N-(3-chlorophenyl)-8-[[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine (PubChem CID 162657246) has the molecular formula C24H18ClN7O3 and a molecular weight of 487.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)-8-[[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-8-[[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine
• PubChem CID: 162657246
• Molecular Formula: C24H18ClN7O3
• Molecular Weight: 487.91 g/mol
• Exact Mass: 487.12
• IUPAC Name: N-(3-chlorophenyl)-8-[[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine
• SMILES: Cc1ccc(-n2cc(COc3cccc4cnc(Nc5cccc(Cl)c5)nc34)nn2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H18ClN7O3/c1-15-8-9-20(11-21(15)32(33)34)31-13-19(29-30-31)14-35-22-7-2-4-16-12-26-24(28-23(16)22)27-18-6-3-5-17(25)10-18/h2-13H,14H2,1H3,(H,26,27,28)
• InChIKey: WLYWBCOOCIHGMS-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 120.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.91
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-(3-chlorophenyl)-8-[[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine?

The IUPAC name of N-(3-chlorophenyl)-8-[[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine (CID 162657246) is N-(3-chlorophenyl)-8-[[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine.

What is the SMILES notation for N-(3-chlorophenyl)-8-[[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine?

The canonical SMILES for N-(3-chlorophenyl)-8-[[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine is Cc1ccc(-n2cc(COc3cccc4cnc(Nc5cccc(Cl)c5)nc34)nn2)cc1[N+](=O)[O-].

What is the InChIKey of N-(3-chlorophenyl)-8-[[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine?

The InChIKey is WLYWBCOOCIHGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN7O3/c1-15-8-9-20(11-21(15)32(33)34)31-13-19(29-30-31)14-35-22-7-2-4-16-12-26-24(28-23(16)22)27-18-6-3-5-17(25)10-18/h2-13H,14H2,1H3,(H,26,27,28).

What are the key properties of N-(3-chlorophenyl)-8-[[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine?

N-(3-chlorophenyl)-8-[[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine has a molecular weight of 487.91 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-8-[[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine is sourced from PubChem (CID 162657246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).