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

C23H16ClN7O3 — CID 162676255

IUPACN-(3-chlorophenyl)-8-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine
SMILESO=[N+]([O-])c1ccc(-n2cc(COc3cccc4cnc(Nc5cccc(Cl)c5)nc34)nn2)cc1
InChIInChI=1S/C23H16ClN7O3/c24-16-4-2-5-17(11-16)26-23-25-12-15-3-1-6-21(22(15)27-23)34-14-18-13-30(29-28-18)19-7-9-20(10-8-19)31(32)33/h1-13H,14H2,(H,25,26,27)
InChIKeyAHUYZVOSURLHEG-UHFFFAOYSA-N
MW473.88 g/mol
LogP5.09
Rot. Bonds7

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

N-(3-chlorophenyl)-8-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine (PubChem CID 162676255) has the molecular formula C23H16ClN7O3 and a molecular weight of 473.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)-8-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-8-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine
PubChem CID162676255
Molecular FormulaC23H16ClN7O3
Molecular Weight473.88 g/mol
Exact Mass473.10
IUPAC NameN-(3-chlorophenyl)-8-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine
SMILESO=[N+]([O-])c1ccc(-n2cc(COc3cccc4cnc(Nc5cccc(Cl)c5)nc34)nn2)cc1
InChIInChI=1S/C23H16ClN7O3/c24-16-4-2-5-17(11-16)26-23-25-12-15-3-1-6-21(22(15)27-23)34-14-18-13-30(29-28-18)19-7-9-20(10-8-19)31(32)33/h1-13H,14H2,(H,25,26,27)
InChIKeyAHUYZVOSURLHEG-UHFFFAOYSA-N
XLogP5.09
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.88
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-8-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine?
The IUPAC name of N-(3-chlorophenyl)-8-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine (CID 162676255) is N-(3-chlorophenyl)-8-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine.
What is the SMILES notation for N-(3-chlorophenyl)-8-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine?
The canonical SMILES for N-(3-chlorophenyl)-8-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine is O=[N+]([O-])c1ccc(-n2cc(COc3cccc4cnc(Nc5cccc(Cl)c5)nc34)nn2)cc1.
What is the InChIKey of N-(3-chlorophenyl)-8-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine?
The InChIKey is AHUYZVOSURLHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN7O3/c24-16-4-2-5-17(11-16)26-23-25-12-15-3-1-6-21(22(15)27-23)34-14-18-13-30(29-28-18)19-7-9-20(10-8-19)31(32)33/h1-13H,14H2,(H,25,26,27).
What are the key properties of N-(3-chlorophenyl)-8-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine?
N-(3-chlorophenyl)-8-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine has a molecular weight of 473.88 g/mol, XLogP of 5.09, 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-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine is sourced from PubChem (CID 162676255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).